
  Mrv0541 07301213452D          

 15 14  0  0  0  0            999 V2000
   -2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1414    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  2  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001737

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC(CCC(=O)CCNCC=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O4/c10-8(9(14)15)2-1-7(13)3-4-11-5-6-12/h6,8,11H,1-5,10H2,(H,14,15)

> <INCHI_KEY>
SSNXXAXHQSXHKM-UHFFFAOYSA-N

> <FORMULA>
C9H16N2O4

> <MOLECULAR_WEIGHT>
216.2343

> <EXACT_MASS>
216.11100701

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.859426687031892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-5-oxo-7-[(2-oxoethyl)amino]heptanoic acid

> <ALOGPS_LOGP>
-2.41

> <JCHEM_LOGP>
-4.09594434876971

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.46114334746974

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2983469094846796

> <JCHEM_PKA_STRONGEST_BASIC>
8.958968881962512

> <JCHEM_POLAR_SURFACE_AREA>
109.49

> <JCHEM_REFRACTIVITY>
52.8317

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-5-oxo-7-[(2-oxoethyl)amino]heptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
