Molecule

ID:16136

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO
Molecular Mass
191.26948
Exact Mass
191.13101417
Charge
0
InChI
InChI=1S/C12H17NO/c1-9-7-11(8-14)10(2)13(9)12-5-3-4-6-12/h7-8,12H,3-6H2,1-2H3
InChIKey
VEJZOGKWLNXARJ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(n(c1C)C1CCCC1)C
Isomeric Smiles
n1(c(cc(c1C)C=O)C)C1CCCC1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7431328
LogD (pH = 7.4)
2.7431328
Log P
2.7431328
Molar Refractivity
59.0101
Polarizability
21.858644
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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