Molecule

ID:27705

General Information
Structure
Molecular Formula
C₁₅H₁₄N₂O₃S₂
Molecular Mass
334.41326
Exact Mass
334.04458432
Charge
0
InChI
InChI=1S/C15H14N2O3S2/c1-2-20-14-7-3-13(4-8-14)17-22(18,19)15-9-5-12(6-10-15)16-11-21/h3-10,17H,2H2,1H3
InChIKey
ISOUCXWMHMWYQK-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)N=C=S
Isomeric Smiles
S(=O)(=O)(Nc1ccc(cc1)OCC)c1ccc(N=C=S)cc1
Calculated Properties
JChem
Acid pKa
8.025272
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.6807265
LogD (pH = 7.4)
3.6010888
Log P
3.681873
Molar Refractivity
91.1649
Polarizability
35.24101
Polar Surface Area
67.76
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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