Molecule

ID:53597

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂ClNO₂
Molecular Mass
201.65008
Exact Mass
201.05565631
Charge
0
InChI
InChI=1S/C9H12ClNO2/c1-12-8-3-6(5-11)7(10)4-9(8)13-2/h3-4H,5,11H2,1-2H3
InChIKey
RPEWDZWYXHOICS-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CN)c(cc1OC)Cl
Isomeric Smiles
c1c(c(cc(c1OC)OC)CN)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5480598
LogD (pH = 7.4)
-0.33156314
Log P
1.3877164
Molar Refractivity
52.2626
Polarizability
20.609993
Polar Surface Area
44.48
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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