Molecule

ID:12739

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClNO₃
Molecular Mass
237.63912
Exact Mass
237.0192708
Charge
0
InChI
InChI=1S/C11H8ClNO3/c1-5-8(12)3-2-6-9(5)13-4-7(10(6)14)11(15)16/h2-4H,1H3,(H,13,14)(H,15,16)
InChIKey
KIGXAPARJYAEQL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c[nH]c2c(c1=O)ccc(c2C)Cl
Isomeric Smiles
c1(c[nH]c2c(c1=O)ccc(c2C)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
5.615927
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.414157
LogD (pH = 7.4)
1.2032678
Log P
2.654639
Molar Refractivity
60.939
Polarizability
22.148617
Polar Surface Area
66.4
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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