Molecule

ID:31022

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₂
Molecular Mass
215.24782
Exact Mass
215.09462866
Charge
0
InChI
InChI=1S/C13H13NO2/c1-7-4-8(2)12-10(5-7)11(13(15)16)6-9(3)14-12/h4-6H,1-3H3,(H,15,16)
InChIKey
AODVVXXIFHFAMN-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)O
Isomeric Smiles
c12c(nc(cc1C(=O)O)C)c(cc(c2)C)C
Calculated Properties
JChem
Acid pKa
3.7955277
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0504928
LogD (pH = 7.4)
-0.39559063
Log P
2.5902154
Molar Refractivity
61.9094
Polarizability
24.570868
Polar Surface Area
50.19
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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