Mrv1533005141521452D          

 10  9  0  0  0  0            999 V2000
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.5724    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1105    2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   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
  2 10  1  0  0  0  0
M  CHG  3   2   1   7  -1   8  -1
M  RAD  1   2   2
M  END
> <DATABASE_ID>
CHEM042322

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H12NO4P/c1-5(2)3-4-9-10(6,7)8/h3-4H2,1-2H3,(H2,6,7,8)/q+1/p-2

> <INCHI_KEY>
XNORYOIOVQAIQB-UHFFFAOYSA-L

> <FORMULA>
C4H10NO4P

> <MOLECULAR_WEIGHT>
167.101

> <EXACT_MASS>
167.035293384

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.525809433444735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethyl[2-(phosphonatooxy)ethyl]azaniumyl

> <ALOGPS_LOGP>
-2.97

> <JCHEM_LOGP>
-3.9044724768050787

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.1320186790319156

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1029374115633352

> <JCHEM_POLAR_SURFACE_AREA>
86.00999999999999

> <JCHEM_REFRACTIVITY>
34.90990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl[2-(phosphonatooxy)ethyl]ammonio

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-dimethylethanolamine phosphate

$$$$