Molecule

ID:32176

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClNO₂
Molecular Mass
171.58104
Exact Mass
171.00870612
Charge
0
InChI
InChI=1S/C7H6ClNO2/c8-4-1-2-6(10)5(3-4)7(9)11/h1-3,10H,(H2,9,11)
InChIKey
NNHMQZBVJPQCAK-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)C(=O)N)O
Isomeric Smiles
c1(C(=O)N)c(ccc(c1)Cl)O
Calculated Properties
JChem
Acid pKa
7.6832447
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.7715478
LogD (pH = 7.4)
1.593938
Log P
1.7743654
Molar Refractivity
41.9221
Polarizability
15.711465
Polar Surface Area
63.32
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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