Molecule

ID:76724

General Information
Structure
MolImage
Molecular Formula
C₈H₅N₃O₄
Molecular Mass
207.143
Exact Mass
207.02800566
Charge
0
InChI
InChI=1S/C8H5N3O4/c12-8(13)6-2-5(11(14)15)1-4-3-9-10-7(4)6/h1-3H,(H,9,10)(H,12,13)
InChIKey
NQJHZWSGEIJEDP-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc2cn[nH]c2c(c1)C(=O)O
Isomeric Smiles
n1cc2c(c(cc(c2)[N+](=O)[O-])C(=O)O)[nH]1
Calculated Properties
JChem
Acid pKa
2.5600624
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.9487203
LogD (pH = 7.4)
-2.6149516
Log P
0.89387476
Molar Refractivity
50.654
Polarizability
18.938
Polar Surface Area
111.8
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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