Molecule

ID:53318

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₃
Molecular Mass
178.14484
Exact Mass
178.03784206
Charge
0
InChI
InChI=1S/C8H6N2O3/c1-10-6-5(3-2-4-9-6)7(11)13-8(10)12/h2-4H,1H3
InChIKey
LZKPUOAYCKXVLR-UHFFFAOYSA-N
Canonic Smiles
O=c1oc(=O)n(c2c1cccn2)C
Isomeric Smiles
c1cnc2c(c1)c(=O)oc(=O)n2C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.71695447
LogD (pH = 7.4)
0.7169593
Log P
0.71695936
Molar Refractivity
43.0988
Polarizability
16.266869
Polar Surface Area
59.5
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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