Molecule

ID:90479

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClNO₂
Molecular Mass
171.58104
Exact Mass
171.00870612
Charge
0
InChI
InChI=1S/C7H6ClNO2/c1-4-2-6(8)9-3-5(4)7(10)11/h2-3H,1H3,(H,10,11)
InChIKey
ZCLFIXIHOWGYDY-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(Cl)ncc1C(=O)O
Isomeric Smiles
n1c(cc(c(c1)C(=O)O)C)Cl
Calculated Properties
JChem
Acid pKa
3.547894
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.19667488
LogD (pH = 7.4)
-1.6103462
Log P
1.7507995
Molar Refractivity
42.0646
Polarizability
15.552509
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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