5462194
  Mrv0541 07101212512D          

 23 22  0  0  0  0            999 V2000
    5.9370    0.3630    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0495    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0790    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    0.7548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    0.7548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -0.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.9207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962    1.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090    0.4092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -1.0197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0328   -1.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.5082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <DATABASE_ID>
M2MDB001723

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H]\C(=C(\[H])C([H])([H])[N+](C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO2/c1-8(2,3)6-4-5-7(9)10/h4-5H,6H2,1-3H3/b5-4+

> <INCHI_KEY>
GUYHPGUANSLONG-SNAWJCMRSA-N

> <FORMULA>
C7H13NO2

> <MOLECULAR_WEIGHT>
143.1836

> <EXACT_MASS>
143.094628665

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.555731447518657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-(trimethylazaniumyl)but-2-enoate

> <ALOGPS_LOGP>
-2.81

> <JCHEM_LOGP>
-3.8147789514717454

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4913706175167265

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
63.21710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
crotonobetaine

> <JCHEM_VEBER_RULE>
0

$$$$
