Molecule

ID:91085

General Information
Structure
Molecular Formula
C₉H₇N₅O₄
Molecular Mass
249.18298
Exact Mass
249.04980373
Charge
0
InChI
InChI=1S/C9H7N5O4/c15-8(16)5-13-11-9(10-12-13)6-1-3-7(4-2-6)14(17)18/h1-4H,5H2,(H,15,16)
InChIKey
PUGVGINCJMNNBG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nnc(n1)c1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
n1(nc(c2ccc(cc2)[N+](=O)[O-])nn1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.0017273
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-0.79512113
LogD (pH = 7.4)
-1.8572837
Log P
1.6707929
Molar Refractivity
82.0455
Polarizability
21.922018
Polar Surface Area
126.72
Rotatable Bonds
4
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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