Molecule

ID:27770

General Information
Structure
Molecular Formula
C₁₄H₁₉N₃S₂
Molecular Mass
293.45076
Exact Mass
293.10203962
Charge
0
InChI
InChI=1S/C14H19N3S2/c1-8(2)17-13(15-16-14(17)18)11-7-19-12-6-9(3)4-5-10(11)12/h7-9H,4-6H2,1-3H3,(H,16,18)
InChIKey
SOKIGPJKYWWAAJ-UHFFFAOYSA-N
Canonic Smiles
CC1CCc2c(C1)scc2c1nnc(n1C(C)C)S
Isomeric Smiles
c1(c2c3c(sc2)CC(CC3)C)n(c(nn1)S)C(C)C
Calculated Properties
JChem
Acid pKa
8.173312
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.344836
LogD (pH = 7.4)
4.280858
Log P
4.345765
Molar Refractivity
94.9525
Polarizability
32.017498
Polar Surface Area
30.71
Rotatable Bonds
2
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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