Molecule

ID:2812

General Information
Structure
Molecular Formula
C₆H₅ClO
Molecular Mass
128.5563
Exact Mass
128.00289246
Charge
0
InChI
InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H
InChIKey
ISPYQTSUDJAMAB-UHFFFAOYSA-N
Canonic Smiles
Oc1ccccc1Cl
Isomeric Smiles
Oc1ccccc1Cl
Calculated Properties
JChem
Acid pKa
7.9675875
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.272258
LogD (pH = 7.4)
2.170503
Log P
2.2737253
Molar Refractivity
32.8437
Polarizability
12.823801
Polar Surface Area
20.23
Rotatable Bonds
0
Lipinski's Rule of Five
true
LogD (pH = 7.4)
2.17
LogD (pH = 5.5)
2.27
Log P
2.27
Acid pKa
7.97
Polarizability
11.93
Molar Refractivity
32.84
LOG S
-1.71
ALOGPS 2.1
Log P
2.4
LOG S
-0.94
Solubility (Water)
1.48e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
Molecule Details
References
Bioactivity
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