Molecule

ID:110125

General Information
Structure
MolImage
Molecular Formula
C₈H₉BrCl₂N₂S
Molecular Mass
316.04546
Exact Mass
313.90468666
Charge
0
InChI
InChI=1S/C8H8Cl2N2S.BrH/c9-6-2-1-5(7(10)3-6)4-13-8(11)12;/h1-3H,4H2,(H3,11,12);1H
InChIKey
BNMARKYIMABDPE-UHFFFAOYSA-N
Canonic Smiles
NC(=N)SCc1ccc(cc1Cl)Cl.Br
Isomeric Smiles
Br.NC(=N)SCc1c(Cl)cc(Cl)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.82782197
LogD (pH = 7.4)
0.902162
Log P
3.242245
Molar Refractivity
69.2507
Polarizability
22.73165
Polar Surface Area
49.87
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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