Molecule

ID:36587

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O₄S₂
Molecular Mass
311.33686
Exact Mass
311.00344778
Charge
0
InChI
InChI=1S/C11H9N3O4S2/c15-9(5-8-10(16)13-11(19)20-8)12-6-1-3-7(4-2-6)14(17)18/h1-4,8H,5H2,(H,12,15)(H,13,16,19)
InChIKey
KKBQWJQKHIRNOD-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)[N+](=O)[O-])CC1SC(=NC1=O)S
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1ccc([N+](=O)[O-])cc1)S
Calculated Properties
JChem
Acid pKa
5.793194
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.7413859
LogD (pH = 7.4)
0.8778041
Log P
1.9044893
Molar Refractivity
78.1196
Polarizability
28.975563
Polar Surface Area
104.35
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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