Molecule

ID:3380

General Information
Structure
MolImage
Molecular Formula
C₇H₅ClO₂
Molecular Mass
156.5664
Exact Mass
155.99780708
Charge
0
InChI
InChI=1S/C7H5ClO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
InChIKey
XRHGYUZYPHTUJZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)Cl
Isomeric Smiles
OC(=O)c1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
4.0682473
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.79079455
LogD (pH = 7.4)
-0.8837535
Log P
2.2348733
Molar Refractivity
38.119
Polarizability
14.578023
Polar Surface Area
37.3
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.22
LOG S
-2.15
Solubility (Water)
1.10e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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