Molecule

ID:42479

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₃
Molecular Mass
229.23134
Exact Mass
229.07389322
Charge
0
InChI
InChI=1S/C13H11NO3/c1-8-2-4-9(5-3-8)12(15)10-6-11(13(16)17)14-7-10/h2-7,14H,1H3,(H,16,17)
InChIKey
IIYIMZHXXGPZGB-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)C(=O)c1c[nH]c(c1)C(=O)O
Isomeric Smiles
c1(cc([nH]c1)C(=O)O)C(=O)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
3.5932055
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7015784
LogD (pH = 7.4)
-0.74186957
Log P
2.6034884
Molar Refractivity
63.5672
Polarizability
23.791616
Polar Surface Area
70.16
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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