Molecule

ID:12939

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₂O₃
Molecular Mass
190.15554
Exact Mass
190.03784206
Charge
0
InChI
InChI=1S/C9H6N2O3/c12-8-6-4-2-1-3-5(6)7(9(13)14)10-11-8/h1-4H,(H,11,12)(H,13,14)
InChIKey
YHNOBCUFJJRVOP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1n[nH]c(=O)c2c1cccc2
Isomeric Smiles
c1ccc2c(c1)c(=O)[nH]nc2C(=O)O
Calculated Properties
JChem
Acid pKa
2.3018458
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.2375724
LogD (pH = 7.4)
-2.723355
Log P
0.79462826
Molar Refractivity
47.7912
Polarizability
17.433985
Polar Surface Area
78.76
Rotatable Bonds
1
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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