
  Mrv0541 02241203522D          

 14 14  0  0  0  0            999 V2000
   13.2975   -8.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9650   -9.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5831   -7.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8850  -10.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2975   -9.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5830   -7.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7100  -10.4842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6301   -9.6996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8686   -8.3896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4726   -5.9146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1226   -5.9146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2976   -5.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2976   -6.7396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2976   -5.9146    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000831

> <DATABASE_NAME>
M2MDB

> <SMILES>
OP(O)(=O)OCC(=O)CC1=CNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)

> <INCHI_KEY>
YCFFMSOLUMRAMD-UHFFFAOYSA-N

> <FORMULA>
C6H9N2O5P

> <MOLECULAR_WEIGHT>
220.1198

> <EXACT_MASS>
220.02490792

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.14891727775485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[3-(1H-imidazol-4-yl)-2-oxopropoxy]phosphonic acid

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-2.9574821134456775

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.03139600175535

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2314915163527376

> <JCHEM_PKA_STRONGEST_BASIC>
6.647396425017994

> <JCHEM_POLAR_SURFACE_AREA>
112.51

> <JCHEM_REFRACTIVITY>
46.0746

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1H-imidazol-4-yl)-2-oxopropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
