Molecule

ID:119019

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO
Molecular Mass
191.26948
Exact Mass
191.13101417
Charge
0
InChI
InChI=1S/C12H17NO/c1-2-3-4-5-9-12(14)11-8-6-7-10-13-11/h6-8,10H,2-5,9H2,1H3
InChIKey
RDLKKRWBZLFOAU-UHFFFAOYSA-N
Canonic Smiles
CCCCCCC(=O)c1ccccn1
Isomeric Smiles
n1c(C(=O)CCCCCC)cccc1
Calculated Properties
JChem
Acid pKa
16.040106
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1772075
LogD (pH = 7.4)
3.1778731
Log P
3.1778817
Molar Refractivity
56.9628
Polarizability
22.385143
Polar Surface Area
29.96
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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