Molecule

ID:73744

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂O₂S₂
Molecular Mass
270.37106
Exact Mass
270.0496697
Charge
0
InChI
InChI=1S/C11H14N2O2S2/c12-10(13-14)7-15-9-3-1-8(2-4-9)11-16-5-6-17-11/h1-4,11,14H,5-7H2,(H2,12,13)
InChIKey
GEOIYFLEWGZJBK-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/COc1ccc(cc1)C1SCCS1)\N
Isomeric Smiles
S1CCSC1c1ccc(cc1)OC/C(=N/O)/N
Calculated Properties
JChem
Acid pKa
9.228668
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.6185192
LogD (pH = 7.4)
1.6131017
Log P
1.6195105
Molar Refractivity
72.2552
Polarizability
28.178537
Polar Surface Area
67.84
Rotatable Bonds
4
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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