Molecule

ID:91486

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄O₄
Molecular Mass
198.13624
Exact Mass
198.03890469
Charge
0
InChI
InChI=1S/C6H6N4O4/c1-3-4(9(11)12)2-5(10(13)14)6(7)8-3/h2H,1H3,(H2,7,8)
InChIKey
KWYALJWSYDOZON-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc([N+](=O)[O-])c(nc1C)N
Isomeric Smiles
n1c(c(cc(c1C)[N+](=O)[O-])[N+](=O)[O-])N
Calculated Properties
JChem
Acid pKa
15.032383
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.1824424
LogD (pH = 7.4)
1.1824435
Log P
1.1824435
Molar Refractivity
48.1559
Polarizability
16.35431
Polar Surface Area
130.55
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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