Molecule

ID:110794

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₂
Molecular Mass
189.17078
Exact Mass
189.05382648
Charge
0
InChI
InChI=1S/C9H7N3O2/c13-12(14)9-6-5-7-3-1-2-4-8(7)10-11-9/h1-6,10H
InChIKey
VMGLACFXZWXTMP-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)C1=NNc2c(C=C1)cccc2
Isomeric Smiles
[O-][N+](=O)C1=NNc2ccccc2C=C1
Calculated Properties
JChem
Acid pKa
8.916917
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.0237794
LogD (pH = 7.4)
3.0111701
Log P
3.0239427
Molar Refractivity
53.3527
Polarizability
18.740446
Polar Surface Area
70.21
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
References
Bioactivity
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