Molecule

ID:79376

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO
Molecular Mass
187.23772
Exact Mass
187.09971404
Charge
0
InChI
InChI=1S/C12H13NO/c1-8-6-9(7-13)12(14-2)11-5-3-4-10(8)11/h6H,3-5H2,1-2H3
InChIKey
SOWLMGGHQDIIQB-UHFFFAOYSA-N
Canonic Smiles
COc1c(C#N)cc(c2c1CCC2)C
Isomeric Smiles
N#Cc1c(c2c(c(c1)C)CCC2)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1927776
LogD (pH = 7.4)
3.1927776
Log P
3.1927776
Molar Refractivity
56.1652
Polarizability
21.082094
Polar Surface Area
33.02
Rotatable Bonds
1
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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