Molecule

ID:60422

General Information
Structure
Molecular Formula
C₁₂H₁₅NO
Molecular Mass
189.2536
Exact Mass
189.11536411
Charge
0
InChI
InChI=1S/C12H15NO/c14-13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-5,11,14H,6-9H2/b13-12-
InChIKey
JTLAHVRPWDIEMU-SEYXRHQNSA-N
Canonic Smiles
O/N=C/1\CCC(CC1)c1ccccc1
Isomeric Smiles
N(=C\1/CCC(c2ccccc2)CC1)/O
Calculated Properties
JChem
Acid pKa
11.616288
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9177997
LogD (pH = 7.4)
2.918462
Log P
2.918497
Molar Refractivity
56.7127
Polarizability
21.997835
Polar Surface Area
32.59
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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