Molecule
ID:27150
General Information
Molecular Formula
C₉H₆ClN₃O₃S
Molecular Mass
271.68024
Exact Mass
270.98183975
Charge
0
InChI
InChI=1S/C9H6ClN3O3S/c10-7-5-2-1-4(13(15)16)3-6(5)17-8(7)9(14)12-11/h1-3H,11H2,(H,12,14)
InChIKey
XBJZTBIUABBHOW-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1sc2c(c1Cl)ccc(c2)[N+](=O)[O-]
Isomeric Smiles
c1(sc2c(c1Cl)ccc([N+](=O)[O-])c2)C(=O)NN
Calculated Properties
JChem
Acid pKa
12.50087
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0793998
LogD (pH = 7.4)
2.0798018
Log P
2.0799036
Molar Refractivity
63.87
Polarizability
24.679016
Polar Surface Area
98.26
Rotatable Bonds
2
Lipinski's Rule of Five
true
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
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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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