Molecule

ID:60485

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇ClN₆OS
Molecular Mass
388.87448
Exact Mass
388.08730787
Charge
0
InChI
InChI=1S/C17H17ClN6OS/c18-12-6-8-13(9-7-12)20-10-15-22-23-17(26-11-16(25)21-19)24(15)14-4-2-1-3-5-14/h1-9,20H,10-11,19H2,(H,21,25)
InChIKey
ULHIEAKNSGNAPI-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1nnc(n1c1ccccc1)CNc1ccc(cc1)Cl
Isomeric Smiles
n1(c(nnc1CNc1ccc(Cl)cc1)SCC(=O)NN)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.193249
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.9761152
LogD (pH = 7.4)
1.9788581
Log P
1.9789
Molar Refractivity
117.9315
Polarizability
40.36034
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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