Molecule

ID:30484

General Information
Structure
Molecular Formula
C₁₂H₁₃NO
Molecular Mass
187.23772
Exact Mass
187.09971404
Charge
0
InChI
InChI=1S/C12H13NO/c1-3-13-9(2)11(8-14)10-6-4-5-7-12(10)13/h4-8H,3H2,1-2H3
InChIKey
CKZNBOCUQMXJFD-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(C)n(c2c1cccc2)CC
Isomeric Smiles
c1(c(n(c2c1cccc2)CC)C)C=O
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.5645554
LogD (pH = 7.4)
2.5645554
Log P
2.5645554
Molar Refractivity
58.5235
Polarizability
22.847193
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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