Molecule

ID:79445

General Information
Structure
MolImage
Molecular Formula
C₇H₃N₃O₄
Molecular Mass
193.11642
Exact Mass
193.01235559
Charge
0
InChI
InChI=1S/C7H3N3O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H
InChIKey
SSDNULNTQAUNFQ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(cc(c1)[N+](=O)[O-])C#N)[O-]
Calculated Properties
JChem
Acid pKa
18.58777
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.7093104
LogD (pH = 7.4)
1.7093104
Log P
1.7093104
Molar Refractivity
44.4206
Polarizability
16.10469
Polar Surface Area
110.07
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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