Molecule

ID:84448

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀N₄S
Molecular Mass
276.4004
Exact Mass
276.14086766
Charge
0
InChI
InChI=1S/C14H20N4S/c1-19-13-17-11(16-12(15)18-13)14-5-8-2-9(6-14)4-10(3-8)7-14/h8-10H,2-7H2,1H3,(H2,15,16,17,18)
InChIKey
DZXBHXZJWGQHNK-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(N)nc(n1)C12CC3CC(C2)CC(C1)C3
Isomeric Smiles
n1c(nc(nc1SC)N)C12CC3CC(C1)CC(C2)C3
Calculated Properties
JChem
Acid pKa
15.590506
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.976403
LogD (pH = 7.4)
3.9883575
Log P
3.9885123
Molar Refractivity
80.2419
Polarizability
29.862085
Polar Surface Area
64.69
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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