Molecule

ID:36021

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO
Molecular Mass
201.2643
Exact Mass
201.11536411
Charge
0
InChI
InChI=1S/C13H15NO/c1-3-6-14-8-11(9-15)12-5-4-10(2)7-13(12)14/h4-5,7-9H,3,6H2,1-2H3
InChIKey
VHZGEDGRIIXDNU-UHFFFAOYSA-N
Canonic Smiles
CCCn1cc(c2c1cc(C)cc2)C=O
Isomeric Smiles
c1c(cc2n(cc(c2c1)C=O)CCC)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.400938
LogD (pH = 7.4)
3.400938
Log P
3.400938
Molar Refractivity
62.939
Polarizability
24.694353
Polar Surface Area
22.0
Rotatable Bonds
3
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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