Molecule

ID:16098

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO
Molecular Mass
191.26948
Exact Mass
191.13101417
Charge
0
InChI
InChI=1S/C12H17NO/c1-4-13(5-2)12-7-6-11(9-14)10(3)8-12/h6-9H,4-5H2,1-3H3
InChIKey
KCZRCYBAYWJVGD-UHFFFAOYSA-N
Canonic Smiles
CCN(c1ccc(c(c1)C)C=O)CC
Isomeric Smiles
c1(cc(c(cc1)C=O)C)N(CC)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9786322
LogD (pH = 7.4)
3.0202718
Log P
3.0208292
Molar Refractivity
61.609
Polarizability
22.500721
Polar Surface Area
20.31
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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