Molecule

ID:113601

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄BrN₃S
Molecular Mass
360.27146
Exact Mass
359.00918046
Charge
0
InChI
InChI=1S/C16H14BrN3S/c17-12-7-5-11(6-8-12)9-20-10-15(21-16(18)19)13-3-1-2-4-14(13)20/h1-8,10H,9H2,(H3,18,19)
InChIKey
YBHGMZFJGFTXTQ-UHFFFAOYSA-N
Canonic Smiles
NC(=N)Sc1cn(c2c1cccc2)Cc1ccc(cc1)Br
Isomeric Smiles
n1(cc(c2c1cccc2)SC(=N)N)Cc1ccc(Br)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.2002401
LogD (pH = 7.4)
2.605831
Log P
4.607008
Molar Refractivity
103.1231
Polarizability
36.301643
Polar Surface Area
54.8
Rotatable Bonds
4
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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