Molecule

ID:43967

General Information
Structure
MolImage
Molecular Formula
C₈H₅N₃O₄
Molecular Mass
207.143
Exact Mass
207.02800566
Charge
0
InChI
InChI=1S/C8H5N3O4/c12-8-10-9-7(15-8)5-1-3-6(4-2-5)11(13)14/h1-4H,(H,10,12)
InChIKey
ADUFTMJBLYUADS-UHFFFAOYSA-N
Canonic Smiles
Oc1nnc(o1)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
o1c(nnc1O)c1ccc(cc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.8878572
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.19475126
LogD (pH = 7.4)
0.0500992
Log P
1.3001246
Molar Refractivity
60.8641
Polarizability
18.342188
Polar Surface Area
104.97
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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