Molecule

ID:36071

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂ClNO₂
Molecular Mass
237.68218
Exact Mass
237.05565631
Charge
0
InChI
InChI=1S/C12H12ClNO2/c1-2-16-8-3-4-11-9(5-8)10(7-14-11)12(15)6-13/h3-5,7,14H,2,6H2,1H3
InChIKey
GYINGPYHYOAAMY-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc2c(c1)c(c[nH]2)C(=O)CCl
Isomeric Smiles
c1cc2c(cc1OCC)c(c[nH]2)C(=O)CCl
Calculated Properties
JChem
Acid pKa
13.421185
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3661358
LogD (pH = 7.4)
2.3661354
Log P
2.3661358
Molar Refractivity
63.5123
Polarizability
25.44465
Polar Surface Area
42.09
Rotatable Bonds
4
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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