Molecule

ID:60448

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₉ClN₆OS
Molecular Mass
402.90106
Exact Mass
402.10295794
Charge
0
InChI
InChI=1S/C18H19ClN6OS/c1-12(17(26)22-20)27-18-24-23-16(25(18)15-5-3-2-4-6-15)11-21-14-9-7-13(19)8-10-14/h2-10,12,21H,11,20H2,1H3,(H,22,26)
InChIKey
SAUQRASWKOBFHS-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)C(Sc1nnc(n1c1ccccc1)CNc1ccc(cc1)Cl)C
Isomeric Smiles
c1(n(c(nn1)CNc1ccc(Cl)cc1)c1ccccc1)SC(C(=O)NN)C
Calculated Properties
JChem
Acid pKa
12.217592
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
2.51365
LogD (pH = 7.4)
2.5163589
Log P
2.5164
Molar Refractivity
122.4254
Polarizability
42.19924
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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