Molecule

ID:34092

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₂
Molecular Mass
203.23712
Exact Mass
203.09462866
Charge
0
InChI
InChI=1S/C12H13NO2/c1-7-5-4-6-9-8(2)11(12(14)15)13(3)10(7)9/h4-6H,1-3H3,(H,14,15)
InChIKey
QDDROSFAMVNTTI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(C)c2c(n1C)c(C)ccc2
Isomeric Smiles
n1(c(c(c2c1c(ccc2)C)C)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.2538128
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.67351794
LogD (pH = 7.4)
-0.5353705
Log P
2.9001107
Molar Refractivity
59.2573
Polarizability
23.158579
Polar Surface Area
42.23
Rotatable Bonds
1
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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