Molecule

ID:88521

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₂
Molecular Mass
203.23712
Exact Mass
203.09462866
Charge
0
InChI
InChI=1S/C12H13NO2/c1-7-12(2,3)9-6-8(11(14)15)4-5-10(9)13-7/h4-6H,1-3H3,(H,14,15)
InChIKey
QUDAPQXQGBIUAR-UHFFFAOYSA-N
Canonic Smiles
CC1=Nc2c(C1(C)C)cc(cc2)C(=O)O
Isomeric Smiles
N1=C(C(c2cc(ccc12)C(=O)O)(C)C)C
Calculated Properties
JChem
Acid pKa
3.3779554
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5948757
LogD (pH = 7.4)
0.011002834
Log P
1.90675
Molar Refractivity
59.936
Polarizability
21.832415
Polar Surface Area
49.66
Rotatable Bonds
1
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
References
Bioactivity
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