Molecule

ID:50486

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₂
Molecular Mass
215.24782
Exact Mass
215.09462866
Charge
0
InChI
InChI=1S/C13H13NO2/c1-13(2,12(15)16)10-7-9-5-3-4-6-11(9)14-8-10/h3-8H,1-2H3,(H,15,16)
InChIKey
XOLHEIBNNUGNGO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1cnc2c(c1)cccc2)(C)C
Isomeric Smiles
C(c1cc2c(nc1)cccc2)(C(=O)O)(C)C
Calculated Properties
JChem
Acid pKa
3.66986
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6737573
LogD (pH = 7.4)
-0.022117315
Log P
2.2069876
Molar Refractivity
60.3624
Polarizability
24.826607
Polar Surface Area
50.19
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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