Molecule

ID:41597

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₃
Molecular Mass
229.23134
Exact Mass
229.07389322
Charge
0
InChI
InChI=1S/C13H11NO3/c15-12-11(13(16)17)7-4-8-14(12)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,16,17)
InChIKey
JMUXBAQFXTYJBB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccn(c1=O)Cc1ccccc1
Isomeric Smiles
c1(c(=O)n(ccc1)Cc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1297154
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.16683906
LogD (pH = 7.4)
-1.5277706
Log P
1.5522542
Molar Refractivity
63.6289
Polarizability
23.733143
Polar Surface Area
57.61
Rotatable Bonds
3
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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