Molecule

ID:11704

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₂
Molecular Mass
215.24782
Exact Mass
215.09462866
Charge
0
InChI
InChI=1S/C13H13NO2/c15-13(16)9-7-11-6-8-12(14-11)10-4-2-1-3-5-10/h1-6,8,14H,7,9H2,(H,15,16)
InChIKey
RSKVDNXGAFVGIU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccc([nH]1)c1ccccc1
Isomeric Smiles
[nH]1c(ccc1CCC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.7784457
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.6703901
LogD (pH = 7.4)
-0.10520501
Log P
2.466767
Molar Refractivity
61.7706
Polarizability
25.02249
Polar Surface Area
53.09
Rotatable Bonds
4
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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