
  Mrv0541 02231219422D          

 12 11  0  0  1  0            999 V2000
   19.9916  -10.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7061   -9.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8495  -11.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1351  -10.4576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9916  -13.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4206  -10.8701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7061  -12.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4206  -11.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7061  -12.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5641  -10.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7061  -10.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8495  -10.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  6  4  1  1  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000493

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(=O)N[C@@H](CCCN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1

> <INCHI_KEY>
JRLGPAXAGHMNOL-LURJTMIESA-N

> <FORMULA>
C7H14N2O3

> <MOLECULAR_WEIGHT>
174.1977

> <EXACT_MASS>
174.100442324

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.936861541962053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-amino-2-acetamidopentanoic acid

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-3.599601338300997

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.840829091959844

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.815384580473301

> <JCHEM_PKA_STRONGEST_BASIC>
9.904255219396722

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
42.652300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N(2)-acetyl-L-ornithine

> <JCHEM_VEBER_RULE>
0

$$$$
