Molecule

ID:8498

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClO₂
Molecular Mass
182.60368
Exact Mass
182.01345714
Charge
0
InChI
InChI=1S/C9H7ClO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H,(H,11,12)/b6-5+
InChIKey
KJRRTHHNKJBVBO-AATRIKPKSA-N
Canonic Smiles
OC(=O)/C=C/c1ccccc1Cl
Isomeric Smiles
Clc1c(cccc1)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
3.8375113
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.074156
LogD (pH = 7.4)
-0.5046224
Log P
2.740131
Molar Refractivity
47.8647
Polarizability
18.081808
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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