Molecule

ID:12959

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO
Molecular Mass
187.23772
Exact Mass
187.09971404
Charge
0
InChI
InChI=1S/C12H13NO/c1-9(2)13-7-10(8-14)11-5-3-4-6-12(11)13/h3-9H,1-2H3
InChIKey
AEECOZTYVNXNDQ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cn(c2c1cccc2)C(C)C
Isomeric Smiles
n1(cc(c2c1cccc2)C=O)C(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7815692
LogD (pH = 7.4)
2.7815692
Log P
2.7815692
Molar Refractivity
57.7926
Polarizability
22.93021
Polar Surface Area
22.0
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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