Molecule

ID:59290

General Information
Structure
Molecular Formula
C₁₁H₈ClNO₃
Molecular Mass
237.63912
Exact Mass
237.0192708
Charge
0
InChI
InChI=1S/C11H8ClNO3/c1-16-11(15)10-8(5-14)7-3-2-6(12)4-9(7)13-10/h2-5,13H,1H3
InChIKey
GKXMWERDCUFMMP-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1[nH]c2c(c1C=O)ccc(c2)Cl
Isomeric Smiles
c1c(cc2c(c1)c(c([nH]2)C(=O)OC)C=O)Cl
Calculated Properties
JChem
Acid pKa
8.613549
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3117397
LogD (pH = 7.4)
2.2894955
Log P
2.312033
Molar Refractivity
60.4361
Polarizability
23.749174
Polar Surface Area
59.16
Rotatable Bonds
3
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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