Mrv1533005141521452D          

  9  8  0  0  0  0            999 V2000
   -0.6039   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 N   0  3  0  0  0  2  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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  1  0  0  0  0
  6  9  2  0  0  0  0
M  CHG  3   2   1   7  -1   8  -1
M  END
> <DATABASE_ID>
FDB031042

> <DATABASE_NAME>
foodb

> <SMILES>
C[N+]CCOP([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H9NO4P/c1-4-2-3-8-9(5,6)7/h2-3H2,1H3,(H2,5,6,7)/q+1/p-2

> <INCHI_KEY>
OQZPTXREFPNEHF-UHFFFAOYSA-L

> <FORMULA>
C3H7NO4P

> <MOLECULAR_WEIGHT>
152.066

> <EXACT_MASS>
152.011818287

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
12.382714070115913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methylazaniumyl)ethyl phosphate

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-2.3281570168759456

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.987481426740502

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9582143487241797

> <JCHEM_POLAR_SURFACE_AREA>
81.65

> <JCHEM_REFRACTIVITY>
29.015200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methylethanolamine phosphate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB031042

> <GENERIC_NAME>
N-methylethanolamine phosphate

$$$$