Molecule

ID:28078

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇N₃S₂
Molecular Mass
327.46698
Exact Mass
327.08638956
Charge
0
InChI
InChI=1S/C17H17N3S2/c1-4-9-20-16(18-19-17(20)21)14-10-22-12(3)15(14)13-7-5-11(2)6-8-13/h4-8,10H,1,9H2,2-3H3,(H,19,21)
InChIKey
MXKJVJHYAGCBER-UHFFFAOYSA-N
Canonic Smiles
C=CCn1c(S)nnc1c1csc(c1c1ccc(cc1)C)C
Isomeric Smiles
c1(c2n(c(nn2)S)CC=C)c(c(sc1)C)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
8.15662
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.2374687
LogD (pH = 7.4)
5.171179
Log P
5.238427
Molar Refractivity
108.2126
Polarizability
38.054157
Polar Surface Area
30.71
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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