Molecule

ID:33288

General Information
Structure
Molecular Formula
C₁₇H₁₆N₈OS
Molecular Mass
380.42694
Exact Mass
380.11677817
Charge
0
InChI
InChI=1S/C17H16N8OS/c18-19-16(26)11-27-17-22-21-15(25(17)12-6-2-1-3-7-12)10-24-14-9-5-4-8-13(14)20-23-24/h1-9H,10-11,18H2,(H,19,26)
InChIKey
ZGBWDXCKNPVFMO-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1nnc(n1c1ccccc1)Cn1nnc2c1cccc2
Isomeric Smiles
c1(n(c(nn1)SCC(=O)NN)c1ccccc1)Cn1nnc2c1cccc2
Calculated Properties
JChem
Acid pKa
12.16196
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.0177252
LogD (pH = 7.4)
1.0201615
Log P
1.0202
Molar Refractivity
126.149
Polarizability
40.71933
Polar Surface Area
116.54
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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