Molecule

ID:92907

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₂
Molecular Mass
215.24782
Exact Mass
215.09462866
Charge
0
InChI
InChI=1S/C13H13NO2/c1-9-7-8-10(2)14(9)12-6-4-3-5-11(12)13(15)16/h3-8H,1-2H3,(H,15,16)
InChIKey
ZLYUUANOICYAAL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccccc1n1c(C)ccc1C
Isomeric Smiles
n1(c2ccccc2C(=O)O)c(ccc1C)C
Calculated Properties
JChem
Acid pKa
3.656763
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1509002
LogD (pH = 7.4)
-0.3309086
Log P
2.99147
Molar Refractivity
73.366
Polarizability
24.166418
Polar Surface Area
42.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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