Molecule

ID:114832

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇NO₂
Molecular Mass
207.26888
Exact Mass
207.12592879
Charge
0
InChI
InChI=1S/C12H17NO2/c1-12(2)6-9-8(10(14)7-12)4-5-11(15)13(9)3/h4-5,10,14H,6-7H2,1-3H3
InChIKey
QFLLFDSFNOHPLU-UHFFFAOYSA-N
Canonic Smiles
OC1CC(C)(C)Cc2c1ccc(=O)n2C
Isomeric Smiles
c12c(ccc(=O)n1C)C(CC(C2)(C)C)O
Calculated Properties
JChem
Acid pKa
14.500157
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.54559225
LogD (pH = 7.4)
0.54559225
Log P
0.54559225
Molar Refractivity
60.9051
Polarizability
22.719618
Polar Surface Area
40.54
Rotatable Bonds
0
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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