Molecule

ID:57681

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄OS₂
Molecular Mass
280.36918
Exact Mass
280.04525302
Charge
0
InChI
InChI=1S/C11H12N4OS2/c1-7-3-2-4-8(5-7)13-9(16)6-17-11-15-14-10(12)18-11/h2-5H,6H2,1H3,(H2,12,14)(H,13,16)
InChIKey
BQCCVHSSFCHRHZ-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cccc(c1)C)CSc1nnc(s1)N
Isomeric Smiles
s1c(nnc1N)SCC(=O)Nc1cc(ccc1)C
Calculated Properties
JChem
Acid pKa
13.592466
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0304542
LogD (pH = 7.4)
2.0304556
Log P
2.0304558
Molar Refractivity
77.3458
Polarizability
27.740417
Polar Surface Area
80.9
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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