Molecule

ID:115721

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈N₄OS
Molecular Mass
302.39462
Exact Mass
302.12013222
Charge
0
InChI
InChI=1S/C15H18N4OS/c16-15-17-12(11-21-15)10-14(20)19-8-6-18(7-9-19)13-4-2-1-3-5-13/h1-5,11H,6-10H2,(H2,16,17)
InChIKey
FUXSXTLOFWEMSA-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)c1ccccc1)Cc1csc(n1)N
Isomeric Smiles
n1c(scc1CC(=O)N1CCN(CC1)c1ccccc1)N
Calculated Properties
JChem
Acid pKa
16.703447
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8440794
LogD (pH = 7.4)
1.8890096
Log P
1.8896105
Molar Refractivity
84.5399
Polarizability
31.512089
Polar Surface Area
62.46
Rotatable Bonds
3
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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