Molecule

ID:16490

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClNO₃
Molecular Mass
237.63912
Exact Mass
237.0192708
Charge
0
InChI
InChI=1S/C11H8ClNO3/c1-16-10-7-3-2-6(12)4-9(7)13-5-8(10)11(14)15/h2-5H,1H3,(H,14,15)
InChIKey
QEXJTULRRRAXCX-UHFFFAOYSA-N
Canonic Smiles
COc1c(cnc2c1ccc(c2)Cl)C(=O)O
Isomeric Smiles
c12c(c(cnc1cc(cc2)Cl)C(=O)O)OC
Calculated Properties
JChem
Acid pKa
2.7881184
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0649889
LogD (pH = 7.4)
-0.57422155
Log P
1.500518
Molar Refractivity
58.5035
Polarizability
23.678646
Polar Surface Area
59.42
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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