Molecule

ID:68009

General Information
Structure
Molecular Formula
C₅H₃Cl₂N₃O₂
Molecular Mass
208.00222
Exact Mass
206.96023171
Charge
0
InChI
InChI=1S/C5H3Cl2N3O2/c6-3-1-2(8)4(10(11)12)5(7)9-3/h1H,(H2,8,9)
InChIKey
KJVKGYRFRFXCQQ-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(N)c(c(n1)Cl)[N+](=O)[O-]
Isomeric Smiles
c1(c(c(cc(n1)Cl)N)[N+](=O)[O-])Cl
Calculated Properties
JChem
Acid pKa
19.051737
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1650753
LogD (pH = 7.4)
2.1650753
Log P
2.1650753
Molar Refractivity
46.6542
Polarizability
16.637518
Polar Surface Area
82.05
Rotatable Bonds
1
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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