Molecule

ID:82160

General Information
Structure
MolImage
Molecular Formula
C₈Cl₂N₄O₈S₂
Molecular Mass
415.1436
Exact Mass
413.85346034
Charge
0
InChI
InChI=1S/C8Cl2N4O8S2/c9-5-3(11(15)16)1(7(23-5)13(19)20)2-4(12(17)18)6(10)24-8(2)14(21)22
InChIKey
OKQOOXVOKGXTQQ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1sc(c(c1c1c(sc(c1[N+](=O)[O-])Cl)[N+](=O)[O-])[N+](=O)[O-])Cl
Isomeric Smiles
s1c(c(c2c(sc(c2[N+](=O)[O-])Cl)[N+](=O)[O-])c(c1Cl)[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
8
H Donor
0
LogD (pH = 5.5)
4.813365
LogD (pH = 7.4)
4.813365
Log P
4.813365
Molar Refractivity
80.9538
Polarizability
31.01176
Polar Surface Area
183.28
Rotatable Bonds
4
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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