Molecule

ID:40618

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₃
Molecular Mass
229.23134
Exact Mass
229.07389322
Charge
0
InChI
InChI=1S/C13H11NO3/c15-12-7-6-11(13(16)17)9-14(12)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H,16,17)
InChIKey
LDTBMEOGSQFGDK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(=O)n(c1)Cc1ccccc1
Isomeric Smiles
c1(cn(c(=O)cc1)Cc1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.711572
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.38756192
LogD (pH = 7.4)
-1.9007093
Log P
1.400065
Molar Refractivity
63.5538
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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