Mrv1652306172221532D
11 11 0 0 0 0 999 V2000
1.4289 -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
1.4289 0.8250 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
0.7145 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 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
-0.0000 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 2 0 0 0 0
6 1 2 0 0 0 0
6 2 1 0 0 0 0
6 5 1 0 0 0 0
7 3 2 0 0 0 0
7 4 1 0 0 0 0
8 5 1 0 0 0 0
9 7 1 0 0 0 0
10 8 2 0 0 0 0
11 8 1 0 0 0 0
M CHG 1 11 -1
M END
> <DATABASE_ID>
MMDBc0055474
> <DATABASE_NAME>
MIME
> <SMILES>
[O-]C(=O)CC1=CC=C(Cl)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)/p-1
> <INCHI_KEY>
CDPKJZJVTHSESZ-UHFFFAOYSA-M
> <FORMULA>
C8H6ClO2
> <MOLECULAR_WEIGHT>
169.58
> <EXACT_MASS>
169.0061807
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
15.705422355071137
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(4-chlorophenyl)acetate
> <JCHEM_LOGP>
2.2150387816666663
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7656943697793954
> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995
> <JCHEM_REFRACTIVITY>
53.0075
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(4-chlorophenyl)acetate
> <JCHEM_VEBER_RULE>
0
$$$$