 
  Mrv0541 02231220402D          
 
 12 11  0  0  1  0            999 V2000
   12.3354   -9.3452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6168   -9.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3354   -8.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0500   -9.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6168  -10.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0500   -8.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6168   -8.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7685   -9.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2940  -10.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023  -10.9988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4830   -9.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1563   -9.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000675

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO4/c1-5(10)8-6(7(11)12)3-2-4-9/h4,6H,2-3H2,1H3,(H,8,10)(H,11,12)/t6-/m0/s1

> <INCHI_KEY>
BCPSFKBPHHBDAI-LURJTMIESA-N

> <FORMULA>
C7H11NO4

> <MOLECULAR_WEIGHT>
173.1665

> <EXACT_MASS>
173.068807845

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.46435133878729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-acetamido-5-oxopentanoic acid

> <ALOGPS_LOGP>
-0.43

> <JCHEM_LOGP>
-1.2716316689999996

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.03457533438496

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7240154188888486

> <JCHEM_PKA_STRONGEST_BASIC>
-1.165423564650348

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
39.8061

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acetyl-5-oxo-L-norvaline

> <JCHEM_VEBER_RULE>
0

$$$$
