Molecule

ID:123724

General Information
Structure
Molecular Formula
C₁₁H₈ClNO₃
Molecular Mass
237.63912
Exact Mass
237.0192708
Charge
0
InChI
InChI=1S/C11H8ClNO3/c1-13-5-7(11(15)16)10(14)6-3-2-4-8(12)9(6)13/h2-5H,1H3,(H,15,16)
InChIKey
FLZGJQGPLODDNY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cn(C)c2c(c1=O)cccc2Cl
Isomeric Smiles
c1(c(=O)c2c(n(c1)C)c(Cl)ccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
5.7904506
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7975694
LogD (pH = 7.4)
0.36224923
Log P
1.9771501
Molar Refractivity
60.1326
Polarizability
22.22067
Polar Surface Area
57.61
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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