Molecule

ID:19480

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇NO
Molecular Mass
227.30158
Exact Mass
227.13101417
Charge
0
InChI
InChI=1S/C15H17NO/c1-11-9-13(17-2)7-8-14(11)15-6-4-3-5-12(15)10-16/h3-9H,10,16H2,1-2H3
InChIKey
CRMNGKGJSMHMHF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)C)c1ccccc1CN
Isomeric Smiles
c1(c2c(CN)cccc2)c(cc(cc1)OC)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.098943815
LogD (pH = 7.4)
0.89269876
Log P
3.1019897
Molar Refractivity
71.172
Polarizability
29.046644
Polar Surface Area
35.25
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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