Molecule

ID:28069

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₀N₄S
Molecular Mass
288.4111
Exact Mass
288.14086766
Charge
0
InChI
InChI=1S/C15H20N4S/c1-4-11-19-14(16-17-15(19)20)12-7-9-13(10-8-12)18(5-2)6-3/h4,7-10H,1,5-6,11H2,2-3H3,(H,17,20)
InChIKey
RAGPQLCQEQJMOG-UHFFFAOYSA-N
Canonic Smiles
CCN(c1ccc(cc1)c1nnc(n1CC=C)S)CC
Isomeric Smiles
n1(c(nnc1S)c1ccc(N(CC)CC)cc1)CC=C
Calculated Properties
JChem
Acid pKa
8.020501
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3794858
LogD (pH = 7.4)
3.3825386
Log P
3.4731371
Molar Refractivity
99.7989
Polarizability
33.398575
Polar Surface Area
33.95
Rotatable Bonds
6
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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