Molecule

ID:79871

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₂O₄S₂
Molecular Mass
336.38608
Exact Mass
336.02384887
Charge
0
InChI
InChI=1S/C14H12N2O4S2/c1-9-3-5-13(11(7-9)15(17)18)21-22-14-6-4-10(2)8-12(14)16(19)20/h3-8H,1-2H3
InChIKey
MBTLEECRJWKPIP-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)[N+](=O)[O-])SSc1ccc(cc1[N+](=O)[O-])C
Isomeric Smiles
[N+](=O)(c1cc(ccc1SSc1ccc(cc1[N+](=O)[O-])C)C)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
5.480556
LogD (pH = 7.4)
5.480556
Log P
5.480556
Molar Refractivity
87.192
Polarizability
33.336376
Polar Surface Area
91.64
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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