 
  Mrv1533006041517142D          
 
 10  9  0  0  0  0            999 V2000
   16.5825   -9.9413    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575   -9.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4075   -9.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5825  -10.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5825   -9.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0563  -10.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550   -9.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125  -10.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550   -9.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9113   -9.9825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB004250

> <DATABASE_NAME>
M2MDB

> <SMILES>
NCC(=O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8NO5P/c4-1-3(5)2-9-10(6,7)8/h1-2,4H2,(H2,6,7,8)

> <INCHI_KEY>
HIQNVODXENYOFK-UHFFFAOYSA-N

> <FORMULA>
C3H8NO5P

> <MOLECULAR_WEIGHT>
169.073

> <EXACT_MASS>
169.01400936

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.091730176871096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-amino-2-oxopropoxy)phosphonic acid

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-2.7714098795561526

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.230801018867667

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.213780601332703

> <JCHEM_PKA_STRONGEST_BASIC>
7.77266587747229

> <JCHEM_POLAR_SURFACE_AREA>
109.84999999999998

> <JCHEM_REFRACTIVITY>
32.129599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-2-oxopropyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
