Molecule

ID:43753

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈ClNO₂
Molecular Mass
233.65042
Exact Mass
233.02435618
Charge
0
InChI
InChI=1S/C12H8ClNO2/c13-8-5-6-11(14-7-8)9-3-1-2-4-10(9)12(15)16/h1-7H,(H,15,16)
InChIKey
CRTRPPBWTMUCQI-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nc1)c1ccccc1C(=O)O
Isomeric Smiles
c1(c(c2ncc(cc2)Cl)cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4295528
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9711387
LogD (pH = 7.4)
-0.35035017
Log P
2.8762858
Molar Refractivity
60.7263
Polarizability
24.582365
Polar Surface Area
50.19
Rotatable Bonds
2
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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