Molecule

ID:18025

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO
Molecular Mass
201.2643
Exact Mass
201.11536411
Charge
0
InChI
InChI=1S/C13H15NO/c1-4-10-5-6-13-11(7-10)12(8-15)9(2)14(13)3/h5-8H,4H2,1-3H3
InChIKey
YMQAYMRURWJBCO-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc2c(c1)c(C=O)c(n2C)C
Isomeric Smiles
c1(c(n(c2c1cc(cc2)CC)C)C)C=O
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.1657376
LogD (pH = 7.4)
3.1657376
Log P
3.1657376
Molar Refractivity
63.4171
Polarizability
24.611032
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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