Molecule

ID:83054

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClN₃O₄S₂
Molecular Mass
319.74464
Exact Mass
318.94882537
Charge
0
InChI
InChI=1S/C9H6ClN3O4S2/c10-8-6(12(14)15)7(13(16)17)9(19-8)11-4-5-2-1-3-18-5/h1-3,11H,4H2
InChIKey
PPPGZSNNICKVCI-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(NCc2cccs2)sc(c1[N+](=O)[O-])Cl
Isomeric Smiles
s1c(c(c(c1Cl)[N+](=O)[O-])[N+](=O)[O-])NCc1cccs1
Calculated Properties
JChem
Acid pKa
12.88507
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
4.3298254
LogD (pH = 7.4)
4.329824
Log P
4.3298254
Molar Refractivity
72.6341
Polarizability
26.336832
Polar Surface Area
103.67
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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