Molecule

ID:60443

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀N₆OS
Molecular Mass
368.456
Exact Mass
368.14193029
Charge
0
InChI
InChI=1S/C18H20N6OS/c1-13-7-9-14(10-8-13)20-11-16-22-23-18(26-12-17(25)21-19)24(16)15-5-3-2-4-6-15/h2-10,20H,11-12,19H2,1H3,(H,21,25)
InChIKey
BXFGGNFCVQAIIW-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1nnc(n1c1ccccc1)CNc1ccc(cc1)C
Isomeric Smiles
n1(c(nnc1CNc1ccc(cc1)C)SCC(=O)NN)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.236625
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.9236702
LogD (pH = 7.4)
1.928038
Log P
1.9281
Molar Refractivity
118.1679
Polarizability
40.26287
Polar Surface Area
97.86
Rotatable Bonds
7
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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