Molecule

ID:76868

General Information
Structure
Molecular Formula
C₇H₈ClNO₂
Molecular Mass
173.59692
Exact Mass
173.02435618
Charge
0
InChI
InChI=1S/C7H7NO2.ClH/c1-5-2-6(7(9)10)4-8-3-5;/h2-4H,1H3,(H,9,10);1H
InChIKey
PTZNLVRDMVOJLF-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(cnc1)C(=O)O.Cl
Isomeric Smiles
n1cc(cc(c1)C)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
1.7223605
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.42407325
LogD (pH = 7.4)
-1.8194435
Log P
-0.23526466
Molar Refractivity
36.1985
Polarizability
13.548296
Polar Surface Area
50.19
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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