Mrv1652307282022212D
14 13 0 0 0 0 999 V2000
0.8250 1.4289 0.0000 O 0 0 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
2.0625 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 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
-0.4125 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -0.7145 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 0.1105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9520 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
5 2 1 4 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
9 10 1 0 0 0 0
8 11 1 0 0 0 0
11 12 1 0 0 0 0
8 13 2 0 0 0 0
6 14 1 0 0 0 0
M END
> <DATABASE_ID>
CDB006233
> <DATABASE_NAME>
CDB
> <SMILES>
COC(=O)C=C(C)OP(=O)(OC)OC
> <INCHI_IDENTIFIER>
InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3
> <INCHI_KEY>
GEPDYQSQVLXLEU-UHFFFAOYSA-N
> <FORMULA>
C7H13O6P
> <MOLECULAR_WEIGHT>
224.1483
> <EXACT_MASS>
224.04497466
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
27
> <JCHEM_AVERAGE_POLARIZABILITY>
19.765687308182567
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl 3-[(dimethoxyphosphoryl)oxy]but-2-enoate
> <ALOGPS_LOGP>
0.71
> <JCHEM_LOGP>
0.49615788733333316
> <ALOGPS_LOGS>
-1.27
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.893758521803863
> <JCHEM_POLAR_SURFACE_AREA>
71.06
> <JCHEM_REFRACTIVITY>
49.69480000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.19e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
menite
> <JCHEM_VEBER_RULE>
0
> <Cannabis Database ID>
CDB006233
> <GENERIC_NAME>
cis-Mevinphos
$$$$