Molecule

ID:121133

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO
Molecular Mass
151.20562
Exact Mass
151.09971404
Charge
0
InChI
InChI=1S/C9H13NO/c1-7(2)5-8-3-4-9(6-11)10-8/h3-4,6-7,10H,5H2,1-2H3
InChIKey
AHMZLHXTOPBJGY-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc([nH]1)CC(C)C
Isomeric Smiles
[nH]1c(ccc1C=O)CC(C)C
Calculated Properties
JChem
Acid pKa
14.257387
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.1393049
LogD (pH = 7.4)
2.1393049
Log P
2.1393049
Molar Refractivity
46.1016
Polarizability
17.22027
Polar Surface Area
32.86
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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