Mrv1652306031608112D          

  9  8  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 C   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
   -0.8250   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044398

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(C)=C(/[H])P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7O3P/c1-2-3-7(4,5)6/h2-3H,1H3,(H2,4,5,6)/b3-2-

> <INCHI_KEY>
XWCIXXXLOAAWPU-IHWYPQMZSA-N

> <FORMULA>
C3H7O3P

> <MOLECULAR_WEIGHT>
122.06

> <EXACT_MASS>
122.013281083

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
9.937289501355917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1Z)-prop-1-en-1-yl]phosphonic acid

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-0.2778014996666664

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.657140553944012

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6333024807797196

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
27.008499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z)-prop-1-en-1-ylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
cis-propenylphosphonic acid

> <CAS>
25383-06-6

$$$$