Molecule

ID:58463

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₄O₄
Molecular Mass
198.13624
Exact Mass
198.03890469
Charge
0
InChI
InChI=1S/C6H6N4O4/c7-3-1-4(9(11)12)6(8)5(2-3)10(13)14/h1-2H,7-8H2
InChIKey
ZABRHWKDGNVNLW-UHFFFAOYSA-N
Canonic Smiles
Nc1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])N
Isomeric Smiles
c1c(cc(c(c1[N+](=O)[O-])N)[N+](=O)[O-])N
Calculated Properties
JChem
Acid pKa
12.914927
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.4952385
LogD (pH = 7.4)
1.4953595
Log P
1.4953623
Molar Refractivity
50.1082
Polarizability
16.590136
Polar Surface Area
143.68
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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