Molecule

ID:51760

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO
Molecular Mass
203.28018
Exact Mass
203.13101417
Charge
0
InChI
InChI=1S/C13H17NO/c1-2-3-4-5-9-15-13-8-6-7-12(10-13)11-14/h6-8,10H,2-5,9H2,1H3
InChIKey
CWQGIVIYIKJZKP-UHFFFAOYSA-N
Canonic Smiles
CCCCCCOc1cccc(c1)C#N
Isomeric Smiles
N#Cc1cc(OCCCCCC)ccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.884707
LogD (pH = 7.4)
3.884707
Log P
3.884707
Molar Refractivity
61.3184
Polarizability
23.895887
Polar Surface Area
33.02
Rotatable Bonds
6
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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