Molecule

ID:101633

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₄O₄S₂
Molecular Mass
292.33528
Exact Mass
292.02999688
Charge
0
InChI
InChI=1S/C8H12N4O4S2/c9-18(15,16)7-5-6(12(13)14)8(17-7)11-3-1-10-2-4-11/h5,10H,1-4H2,(H2,9,15,16)
InChIKey
HQYILIGGLRWEOU-UHFFFAOYSA-N
Canonic Smiles
NS(=O)(=O)c1sc(c(c1)[N+](=O)[O-])N1CCNCC1
Isomeric Smiles
c1(c(sc(c1)S(=O)(=O)N)N1CCNCC1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
9.190194
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.6383429
LogD (pH = 7.4)
-0.991304
Log P
-0.15501627
Molar Refractivity
66.1502
Polarizability
25.741388
Polar Surface Area
121.25
Rotatable Bonds
3
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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