Molecule

ID:40707

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈N₄OS
Molecular Mass
290.38392
Exact Mass
290.12013222
Charge
0
InChI
InChI=1S/C14H18N4OS/c1-14(2,3)9-6-4-8(5-7-9)11-10(12(19)18-16)17-13(15)20-11/h4-7H,16H2,1-3H3,(H2,15,17)(H,18,19)
InChIKey
WFDXCPJYLOJYOW-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1nc(sc1c1ccc(cc1)C(C)(C)C)N
Isomeric Smiles
c1(c(sc(n1)N)c1ccc(C(C)(C)C)cc1)C(=O)NN
Calculated Properties
JChem
Acid pKa
14.93555
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.6157486
LogD (pH = 7.4)
2.6163576
Log P
2.6163652
Molar Refractivity
82.2168
Polarizability
31.744164
Polar Surface Area
94.03
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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