Molecule

ID:101630

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₅S₂
Molecular Mass
317.34144
Exact Mass
317.01401247
Charge
0
InChI
InChI=1S/C10H11N3O5S2/c11-12-10(14)4-19-8-5-20(17,18)9-3-6(13(15)16)1-2-7(8)9/h1-3,8H,4-5,11H2,(H,12,14)
InChIKey
OAAWZHMRILBKGI-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSC1CS(=O)(=O)c2c1ccc(c2)[N+](=O)[O-]
Isomeric Smiles
S1(=O)(=O)c2c(C(C1)SCC(=O)NN)ccc([N+](=O)[O-])c2
Calculated Properties
JChem
Acid pKa
11.061964
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.45447522
LogD (pH = 7.4)
-0.453599
Log P
-0.45350185
Molar Refractivity
74.7511
Polarizability
28.855225
Polar Surface Area
135.08
Rotatable Bonds
4
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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