Molecule

ID:76582

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀ClNO₂
Molecular Mass
235.6663
Exact Mass
235.04000625
Charge
0
InChI
InChI=1S/C12H10ClNO2/c1-2-16-10-4-3-8-5-9(7-15)12(13)14-11(8)6-10/h3-7H,2H2,1H3
InChIKey
IIWVEXSCELRQAP-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc2c(c1)nc(c(c2)C=O)Cl
Isomeric Smiles
n1c(c(cc2c1cc(cc2)OCC)C=O)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.86676
LogD (pH = 7.4)
2.8667614
Log P
2.8667614
Molar Refractivity
63.6412
Polarizability
25.133432
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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