Molecule

ID:89479

General Information
Structure
MolImage
Molecular Formula
C₅H₂ClN₃O₄
Molecular Mass
203.54008
Exact Mass
202.97338324
Charge
0
InChI
InChI=1S/C5H2ClN3O4/c6-5-4(9(12)13)1-3(2-7-5)8(10)11/h1-2H
InChIKey
QLHVJBXAQWPEDI-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cnc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
[N+](=O)(c1cc(cnc1Cl)[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
17.456884
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.4597636
LogD (pH = 7.4)
1.4597636
Log P
1.4597636
Molar Refractivity
42.4082
Polarizability
15.537109
Polar Surface Area
99.17
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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