Mrv1533006041517192D          
 
 14 13  0  0  1  0            999 V2000
   12.5244   -9.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2388   -9.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9533   -9.6457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6677   -9.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3822   -9.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0967   -9.2332    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.8111   -9.2332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0967   -8.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2388   -8.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0967  -10.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0210  -10.5932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7355  -11.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4499  -10.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7355  -11.8306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  2  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  3 11  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB004741

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14NO5P/c1-5(9)8-6(7(10)11)3-4-14(2,12)13/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)(H,12,13)/t6-/m0/s1

> <INCHI_KEY>
VZVQOWUYAAWBCP-LURJTMIESA-N

> <FORMULA>
C7H14NO5P

> <MOLECULAR_WEIGHT>
223.165

> <EXACT_MASS>
223.060959553

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.022070302087222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-acetamido-4-[hydroxy(methyl)phosphoryl]butanoic acid

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-2.2372586006666664

> <ALOGPS_LOGS>
-1.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.124063515674235

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0072970187198487

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8011539575428865

> <JCHEM_POLAR_SURFACE_AREA>
103.69999999999999

> <JCHEM_REFRACTIVITY>
49.104800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-acetamido-4-[hydroxy(methyl)phosphoryl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23835

> <GENERIC_NAME>
N-Acetylphosphinothricin

$$$$