Molecule

ID:117492

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₃
Molecular Mass
229.23134
Exact Mass
229.07389322
Charge
0
InChI
InChI=1S/C13H11NO3/c15-8-11-6-12(16)13(7-14-11)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,14,16)
InChIKey
YRFXMWHBGZBADV-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ncc(c(c1)O)OCc1ccccc1
Isomeric Smiles
c1(c(cc(nc1)C=O)O)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
10.0094795
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4053743
LogD (pH = 7.4)
2.4048002
Log P
2.4058554
Molar Refractivity
63.1566
Polarizability
24.046299
Polar Surface Area
59.42
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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