Molecule

ID:116739

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₀BrClN₂S
Molecular Mass
365.6753
Exact Mass
363.94365901
Charge
0
InChI
InChI=1S/C15H10BrClN2S/c16-11-3-1-10(2-4-11)14-9-18-15(20)19(14)13-7-5-12(17)6-8-13/h1-9H,(H,18,20)
InChIKey
GCRKSGOMANNSIE-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)n1c(S)ncc1c1ccc(cc1)Br
Isomeric Smiles
n1(c(cnc1S)c1ccc(cc1)Br)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
7.4708157
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.946718
LogD (pH = 7.4)
4.7570577
Log P
5.0151
Molar Refractivity
98.9308
Polarizability
35.929623
Polar Surface Area
17.82
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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