Molecule

ID:39643

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉NO₄S₂
Molecular Mass
295.33416
Exact Mass
294.99729977
Charge
0
InChI
InChI=1S/C12H9NO4S2/c14-12(15)11-10(5-6-18-11)19-7-8-1-3-9(4-2-8)13(16)17/h1-6H,7H2,(H,14,15)
InChIKey
GXIYZTHOYHYVQA-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)CSc1ccsc1C(=O)O
Isomeric Smiles
c1(c(ccs1)SCc1ccc(cc1)[N+](=O)[O-])C(=O)O
Calculated Properties
JChem
Acid pKa
3.2717435
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.5229707
LogD (pH = 7.4)
0.30067286
Log P
3.7326066
Molar Refractivity
74.9495
Polarizability
27.774105
Polar Surface Area
83.12
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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