Molecule

ID:116792

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃OS₂
Molecular Mass
305.4184
Exact Mass
305.06565412
Charge
0
InChI
InChI=1S/C14H15N3OS2/c15-13-12(9-4-2-1-3-5-9)17-14(20-13)19-8-11(18)16-10-6-7-10/h1-5,10H,6-8,15H2,(H,16,18)
InChIKey
JWBBOGDLFVNFKM-UHFFFAOYSA-N
Canonic Smiles
O=C(NC1CC1)CSc1sc(c(n1)c1ccccc1)N
Isomeric Smiles
s1c(c(nc1SCC(=O)NC1CC1)c1ccccc1)N
Calculated Properties
JChem
Acid pKa
15.131856
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3635435
LogD (pH = 7.4)
2.363598
Log P
2.3635988
Molar Refractivity
82.2854
Polarizability
32.94171
Polar Surface Area
68.01
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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