Molecule

ID:65622

General Information
Structure
Molecular Formula
C₇H₆ClNO₂
Molecular Mass
171.58104
Exact Mass
171.00870612
Charge
0
InChI
InChI=1S/C7H6ClNO2/c1-4-2-3-5(8)9-6(4)7(10)11/h2-3H,1H3,(H,10,11)
InChIKey
ODSPBBWQVLWOPG-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(n1)C(=O)O)C
Isomeric Smiles
c1c(c(nc(c1)Cl)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.4428988
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.07672199
LogD (pH = 7.4)
-1.2587502
Log P
2.1366498
Molar Refractivity
41.6926
Polarizability
15.553273
Polar Surface Area
50.19
Rotatable Bonds
1
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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