Molecule

ID:3022

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃S₃
Molecular Mass
342.45686
Exact Mass
342.01665532
Charge
0
InChI
InChI=1S/C13H14N2O3S3/c14-21(16,17)12-3-1-11(2-4-12)15-13(19)18-7-5-10-6-8-20-9-10/h1-4,6,8-9H,5,7H2,(H,15,19)(H2,14,16,17)
InChIKey
NXMUSVRWCFYOTJ-UHFFFAOYSA-N
Canonic Smiles
S=C(Nc1ccc(cc1)S(=O)(=O)N)OCCc1cscc1
Isomeric Smiles
S(=O)(=O)(N)c1ccc(cc1)NC(=S)OCCc1ccsc1
Calculated Properties
JChem
Acid pKa
10.160123
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.1197155
LogD (pH = 7.4)
3.119044
Log P
3.119724
Molar Refractivity
89.1668
Polarizability
34.668777
Polar Surface Area
81.42
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.22
LOG S
-4.83
Solubility (Water)
5.12e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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