Molecule

ID:78745

General Information
Structure
Molecular Formula
C₆H₆ClN₃O₄S
Molecular Mass
251.64754
Exact Mass
250.97675437
Charge
0
InChI
InChI=1S/C6H6ClN3O4S/c7-5-2-1-4(15(13,14)9-8)3-6(5)10(11)12/h1-3,9H,8H2
InChIKey
JCIYPXNOFMKDLV-UHFFFAOYSA-N
Canonic Smiles
NNS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
S(=O)(=O)(c1cc(c(cc1)Cl)[N+](=O)[O-])NN
Calculated Properties
JChem
Acid pKa
9.0357485
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.8276779
LogD (pH = 7.4)
0.891421
Log P
0.82682973
Molar Refractivity
54.8295
Polarizability
21.086962
Polar Surface Area
118.01
Rotatable Bonds
2
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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