Molecule

ID:43777

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₃
Molecular Mass
178.14484
Exact Mass
178.03784206
Charge
0
InChI
InChI=1S/C8H6N2O3/c11-8-7(10-12)9-5-3-1-2-4-6(5)13-8/h1-4,12H,(H,9,10)
InChIKey
KMOBWALLLLBKRU-UHFFFAOYSA-N
Canonic Smiles
O/N=c\1/[nH]c2ccccc2oc1=O
Isomeric Smiles
c\1(=N/O)/c(=O)oc2c([nH]1)cccc2
Calculated Properties
JChem
Acid pKa
7.645452
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.82421994
LogD (pH = 7.4)
0.6329234
Log P
0.82730347
Molar Refractivity
45.0263
Polarizability
16.653591
Polar Surface Area
70.92
Rotatable Bonds
0
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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