
  Mrv0541 02241203532D          

  8  7  0  0  1  0            999 V2000
   12.7718  -13.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5968  -13.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3594  -12.6754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7718  -11.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5344  -12.6754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0093  -14.1046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5968  -11.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3594  -11.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  6  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000833

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1

> <INCHI_KEY>
HOSWPDPVFBCLSY-VKHMYHEASA-N

> <FORMULA>
C4H7NO3

> <MOLECULAR_WEIGHT>
117.1033

> <EXACT_MASS>
117.042593095

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
10.509102476840924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-oxobutanoic acid

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-3.6413990312318067

> <ALOGPS_LOGS>
0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.31287063562388

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9508862317238558

> <JCHEM_PKA_STRONGEST_BASIC>
8.984364875051178

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
25.607300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-aspartic 4-semialdehyde

> <JCHEM_VEBER_RULE>
0

$$$$
