Mrv0541 02241217412D          

 15 16  0  0  0  0            999 V2000
    1.9816   -0.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052    0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345   -1.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108    0.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1727   -0.3637    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637   -0.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018    0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108   -0.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -0.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3052    0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198    1.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108    0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018    0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018    1.4962    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007969

> <DATABASE_NAME>
chemdb

> <SMILES>
COP(=O)(OC)OC1=C(Cl)C2C=CCC12

> <INCHI_IDENTIFIER>
InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3

> <INCHI_KEY>
GBAWQJNHVWMTLU-UHFFFAOYSA-N

> <FORMULA>
C9H12ClO4P

> <MOLECULAR_WEIGHT>
250.616

> <EXACT_MASS>
250.016173091

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.436056220790967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chlorobicyclo[3.2.0]hepta-2,6-dien-6-yl dimethyl phosphate

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.121377341333333

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.149706508771395

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
59.1332

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptenophos

> <JCHEM_VEBER_RULE>
0

> <NAME>
Heptenophos

> <CAS>
23560-59-0

> <SYNONYMS>
Eptenofos

$$$$