Molecule

ID:53666

General Information
Structure
MolImage
Molecular Formula
C₇H₆ClNO₂
Molecular Mass
171.58104
Exact Mass
171.00870612
Charge
0
InChI
InChI=1S/C7H6ClNO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H,10,11)
InChIKey
MBDUKNCPOPMRJQ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)Cl)C(=O)O
Isomeric Smiles
C(=O)(c1c(cc(cc1)N)Cl)O
Calculated Properties
JChem
Acid pKa
3.8117824
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.33289045
LogD (pH = 7.4)
-1.8730354
Log P
1.2612772
Molar Refractivity
42.8194
Polarizability
15.760112
Polar Surface Area
63.32
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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