Molecule

ID:46025

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO
Molecular Mass
191.26948
Exact Mass
191.13101417
Charge
0
InChI
InChI=1S/C12H17NO/c1-2-5-10-6-3-4-7-12(10)14-11-8-13-9-11/h3-4,6-7,11,13H,2,5,8-9H2,1H3
InChIKey
CKWYKENQLSGBIN-UHFFFAOYSA-N
Canonic Smiles
CCCc1ccccc1OC1CNC1
Isomeric Smiles
N1CC(Oc2c(CCC)cccc2)C1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.11614563
LogD (pH = 7.4)
1.5295846
Log P
2.741972
Molar Refractivity
57.19
Polarizability
22.79132
Polar Surface Area
21.26
Rotatable Bonds
4
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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