Molecule

ID:28068

General Information
Structure
Molecular Formula
C₁₄H₂₀N₄S
Molecular Mass
276.4004
Exact Mass
276.14086766
Charge
0
InChI
InChI=1S/C14H20N4S/c1-4-17(5-2)12-9-7-11(8-10-12)13-15-16-14(19)18(13)6-3/h7-10H,4-6H2,1-3H3,(H,16,19)
InChIKey
BBTVQOOSFNMLMU-UHFFFAOYSA-N
Canonic Smiles
CCN(c1ccc(cc1)c1nnc(n1CC)S)CC
Isomeric Smiles
n1(c(nnc1S)c1ccc(N(CC)CC)cc1)CC
Calculated Properties
JChem
Acid pKa
8.007334
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0040617
LogD (pH = 7.4)
3.0056272
Log P
3.0986953
Molar Refractivity
95.3848
Polarizability
31.709438
Polar Surface Area
33.95
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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