Structure #1
Mrv0541 02241207112D
10 10 0 0 0 0 999 V2000
0.7145 -0.4125 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
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.8875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
1.5395 2.0625 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.1105 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
3 5 2 0 0 0 0
4 6 2 0 0 0 0
5 6 1 0 0 0 0
6 10 1 0 0 0 0
7 10 1 0 0 0 0
8 10 1 0 0 0 0
9 10 2 0 0 0 0
M CHG 2 7 -1 8 -1
M END
> <DATABASE_ID>
M2MDB001164
> <DATABASE_NAME>
M2MDB
> <SMILES>
[O-]P([O-])(=O)C1=CC=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)/p-2
> <INCHI_KEY>
QLZHNIAADXEJJP-UHFFFAOYSA-L
> <FORMULA>
C6H5O3P
> <MOLECULAR_WEIGHT>
156.0759
> <EXACT_MASS>
155.997630538
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
12.922543520292686
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
phenylphosphonate
> <ALOGPS_LOGP>
0.68
> <JCHEM_LOGP>
0.47840000000000027
> <ALOGPS_LOGS>
-1.02
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.240607835561069
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8492216587743582
> <JCHEM_POLAR_SURFACE_AREA>
63.19
> <JCHEM_REFRACTIVITY>
35.00300000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.84e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
phenylphosphonate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB20330
> <GENERIC_NAME>
Phenylphosphonate
$$$$