Molecule

ID:31608

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClNO₂
Molecular Mass
237.68218
Exact Mass
237.05565631
Charge
0
InChI
InChI=1S/C12H12ClNO2/c1-7-4-8-5-10(15-2)11(16-3)6-9(8)14-12(7)13/h4-6H,1-3H3
InChIKey
GQKKWBQAXORHHB-UHFFFAOYSA-N
Canonic Smiles
COc1cc2nc(Cl)c(cc2cc1OC)C
Isomeric Smiles
n1c(c(cc2c1cc(c(c2)OC)OC)C)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.1531534
LogD (pH = 7.4)
3.1532006
Log P
3.153201
Molar Refractivity
63.813
Polarizability
25.655931
Polar Surface Area
31.35
Rotatable Bonds
2
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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