Molecule

ID:36145

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂OS₃
Molecular Mass
324.48464
Exact Mass
324.04247614
Charge
0
InChI
InChI=1S/C14H16N2OS3/c1-2-18-14-8-7-13(20-14)16-12(17)9-19-11-5-3-10(15)4-6-11/h3-8H,2,9,15H2,1H3,(H,16,17)
InChIKey
HRRYKTGOLURMDU-UHFFFAOYSA-N
Canonic Smiles
CCSc1ccc(s1)NC(=O)CSc1ccc(cc1)N
Isomeric Smiles
c1(sc(cc1)SCC)NC(=O)CSc1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
10.88493
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.3450778
LogD (pH = 7.4)
3.366749
Log P
3.3671694
Molar Refractivity
91.0091
Polarizability
34.38946
Polar Surface Area
55.12
Rotatable Bonds
6
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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