Molecule

ID:13816

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₃
Molecular Mass
204.18212
Exact Mass
204.05349213
Charge
0
InChI
InChI=1S/C10H8N2O3/c13-9(14)5-8-6-3-1-2-4-7(6)10(15)12-11-8/h1-4H,5H2,(H,12,15)(H,13,14)
InChIKey
ZEDQLIHBPGNGEC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1n[nH]c(=O)c2c1cccc2
Isomeric Smiles
n1c(c2c(c(=O)[nH]1)cccc2)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.5719826
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.1951134
LogD (pH = 7.4)
-2.6254306
Log P
0.72726256
Molar Refractivity
52.3404
Polarizability
19.261562
Polar Surface Area
78.76
Rotatable Bonds
2
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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