Molecule

ID:80927

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅BrCl₂N₂OS
Molecular Mass
458.1995
Exact Mass
455.94655147
Charge
0
InChI
InChI=1S/C18H15BrCl2N2OS/c19-14(9-13-5-2-1-3-6-13)10-22-23-18(24)12-25-11-15-16(20)7-4-8-17(15)21/h1-10H,11-12H2,(H,23,24)
InChIKey
GJNLPZMVCLVRGU-UHFFFAOYSA-N
Canonic Smiles
O=C(CSCc1c(Cl)cccc1Cl)N/N=C/C(=C/c1ccccc1)/Br
Isomeric Smiles
N(=C\C(=C\c1ccccc1)\Br)/NC(=O)CSCc1c(cccc1Cl)Cl
Calculated Properties
JChem
Acid pKa
11.726755
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.396699
LogD (pH = 7.4)
5.396683
Log P
5.3967013
Molar Refractivity
111.4184
Polarizability
42.2579
Polar Surface Area
41.46
Rotatable Bonds
7
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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