Molecule

ID:118792

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃OS₂
Molecular Mass
265.35454
Exact Mass
265.03435399
Charge
0
InChI
InChI=1S/C11H11N3OS2/c12-8(15)6-16-11-14-9(10(13)17-11)7-4-2-1-3-5-7/h1-5H,6,13H2,(H2,12,15)
InChIKey
VZLVGTWQOQJVQD-UHFFFAOYSA-N
Canonic Smiles
NC(=O)CSc1sc(c(n1)c1ccccc1)N
Isomeric Smiles
s1c(c(nc1SCC(=O)N)c1ccccc1)N
Calculated Properties
JChem
Acid pKa
15.714962
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6743029
LogD (pH = 7.4)
1.6743575
Log P
1.6743582
Molar Refractivity
70.1775
Polarizability
28.146427
Polar Surface Area
82.0
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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