Molecule

ID:14490

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClNO₂
Molecular Mass
221.63972
Exact Mass
221.02435618
Charge
0
InChI
InChI=1S/C11H8ClNO2/c12-10-4-3-8(7-9(10)11(14)15)13-5-1-2-6-13/h1-7H,(H,14,15)
InChIKey
HPAOLHCBQKYITR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(ccc1Cl)n1cccc1
Isomeric Smiles
c1(n2cccc2)cc(c(cc1)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9494982
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.07500002
LogD (pH = 7.4)
-1.0171242
Log P
2.5957
Molar Refractivity
67.8714
Polarizability
22.515898
Polar Surface Area
42.23
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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