Molecule

ID:115957

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₃O₄S
Molecular Mass
317.31984
Exact Mass
317.04702685
Charge
0
InChI
InChI=1S/C14H11N3O4S/c1-2-21-13(18)12-8-22-14-15-10(7-16(12)14)9-5-3-4-6-11(9)17(19)20/h3-8H,2H2,1H3
InChIKey
IRSKLZCUEHZASS-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1csc2n1cc(n2)c1ccccc1[N+](=O)[O-]
Isomeric Smiles
n12c(nc(c2)c2c([N+](=O)[O-])cccc2)scc1C(=O)OCC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.1347425
LogD (pH = 7.4)
3.1354904
Log P
3.1355
Molar Refractivity
92.2527
Polarizability
31.12045
Polar Surface Area
89.42
Rotatable Bonds
5
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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