Molecule

ID:16959

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO
Molecular Mass
189.2536
Exact Mass
189.11536411
Charge
0
InChI
InChI=1S/C12H15NO/c1-9(2)13-6-5-11-7-10(8-14)3-4-12(11)13/h3-4,7-9H,5-6H2,1-2H3
InChIKey
XDLHBFVYGIYBSH-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc2c(c1)CCN2C(C)C
Isomeric Smiles
c12c(cc(cc2)C=O)CCN1C(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6051412
LogD (pH = 7.4)
2.6070392
Log P
2.6070635
Molar Refractivity
59.5476
Polarizability
21.76339
Polar Surface Area
20.31
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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