Molecule

ID:38370

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClNO₂
Molecular Mass
171.58104
Exact Mass
171.00870612
Charge
0
InChI
InChI=1S/C7H6ClNO2/c1-4-2-5(7(10)11)3-6(8)9-4/h2-3H,1H3,(H,10,11)
InChIKey
ZGZMEKHQIZSZOH-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(Cl)cc(c1)C(=O)O
Isomeric Smiles
c1(cc(cc(n1)Cl)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.5808852
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.54516566
LogD (pH = 7.4)
-1.9809088
Log P
1.3687483
Molar Refractivity
41.6149
Polarizability
15.550873
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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