Molecule

ID:60463

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀N₆O₂S
Molecular Mass
384.4554
Exact Mass
384.13684491
Charge
0
InChI
InChI=1S/C18H20N6O2S/c1-26-15-9-7-13(8-10-15)20-11-16-22-23-18(27-12-17(25)21-19)24(16)14-5-3-2-4-6-14/h2-10,20H,11-12,19H2,1H3,(H,21,25)
InChIKey
PREGYSKOPWFFTO-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1nnc(n1c1ccccc1)CNc1ccc(cc1)OC
Isomeric Smiles
n1(c(nnc1CNc1ccc(cc1)OC)SCC(=O)NN)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.2105665
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
1.197797
LogD (pH = 7.4)
1.2080616
Log P
1.2082
Molar Refractivity
119.5899
Polarizability
41.01864
Polar Surface Area
107.09
Rotatable Bonds
8
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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