Molecule

ID:220

General Information
Structure
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Molecular Formula
C₆H₆N₄O₄
Molecular Mass
198.13624
Exact Mass
198.03890469
Charge
0
InChI
InChI=1S/C6H6N4O4/c7-6(11)9-8-3-4-1-2-5(14-4)10(12)13/h1-3H,(H3,7,9,11)/b8-3+
InChIKey
IAIWVQXQOWNYOU-FPYGCLRLSA-N
Canonic Smiles
NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-]
Isomeric Smiles
o1c(ccc1[N+](=O)[O-])/C=N/NC(=O)N
Calculated Properties
JChem
Acid pKa
11.794831
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.13506359
LogD (pH = 7.4)
-0.13507833
Log P
-0.13506338
Molar Refractivity
44.2064
Polarizability
16.137276
Polar Surface Area
123.76
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.23
LOG S
-2.87
Solubility (Water)
2.68e-01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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