Molecule

ID:86801

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆Cl₂N₄S
Molecular Mass
355.28534
Exact Mass
354.04727289
Charge
0
InChI
InChI=1S/C15H16Cl2N4S/c1-9(2)10-4-6-11(7-5-10)21-18-8-12-13(16)19-15(22-3)20-14(12)17/h4-9,21H,1-3H3
InChIKey
NPBPYZLXHHBUMO-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(Cl)c(c(n1)Cl)/C=N/Nc1ccc(cc1)C(C)C
Isomeric Smiles
n1c(nc(c(c1Cl)/C=N/Nc1ccc(cc1)C(C)C)Cl)SC
Calculated Properties
JChem
Acid pKa
16.211588
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
6.0769277
LogD (pH = 7.4)
6.077514
Log P
6.0775585
Molar Refractivity
99.6719
Polarizability
36.10282
Polar Surface Area
50.17
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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