Molecule

ID:41844

General Information
Structure
Molecular Formula
C₁₂H₁₀ClNO₂
Molecular Mass
235.6663
Exact Mass
235.04000625
Charge
0
InChI
InChI=1S/C12H10ClNO2/c1-2-16-12(15)9-7-14-10-6-4-3-5-8(10)11(9)13/h3-7H,2H2,1H3
InChIKey
DWXQUAHMZWZXHP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc2c(c1Cl)cccc2
Isomeric Smiles
c1(c(c2c(nc1)cccc2)Cl)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.095096
LogD (pH = 7.4)
3.0952284
Log P
3.09523
Molar Refractivity
61.558
Polarizability
25.100128
Polar Surface Area
39.19
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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