Molecule

ID:44388

General Information
Structure
MolImage
Molecular Formula
C₉H₇N₃O₄
Molecular Mass
221.16958
Exact Mass
221.04365572
Charge
0
InChI
InChI=1S/C9H7N3O4/c10-11-9(13)8-4-5-3-6(12(14)15)1-2-7(5)16-8/h1-4H,10H2,(H,11,13)
InChIKey
KYTAXIVIRCEFSC-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc2c(o1)ccc(c2)[N+](=O)[O-]
Isomeric Smiles
c1c(ccc2c1cc(o2)C(=O)NN)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.407577
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.54605645
LogD (pH = 7.4)
0.5465095
Log P
0.54651916
Molar Refractivity
55.6638
Polarizability
20.90946
Polar Surface Area
114.08
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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