Mrv1652306302020592D          

  8  7  0  0  0  0            999 V2000
 9995.9490 9996.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.6644 9995.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.3777 9996.0400    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0993 9995.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9654 9996.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7900 9996.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.2356 9995.6264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.9475 9996.8646    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
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000253

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH4NO5P/c2-1(3)7-8(4,5)6/h(H2,2,3)(H2,4,5,6)

> <INCHI_KEY>
FFQKYPRQEYGKAF-UHFFFAOYSA-N

> <FORMULA>
CH4NO5P

> <MOLECULAR_WEIGHT>
141.0199

> <EXACT_MASS>
140.982708755

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.115059988547511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(carbamoyloxy)phosphonic acid

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-1.2107563936666663

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.126245825395335

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1011909792872663

> <JCHEM_POLAR_SURFACE_AREA>
109.85

> <JCHEM_REFRACTIVITY>
22.4801

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carbamoyl-phosphate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB01096

> <GENERIC_NAME>
Carbamoylphosphate

$$$$