Molecule

ID:41866

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄BrClN₂S
Molecular Mass
393.72846
Exact Mass
391.97495914
Charge
0
InChI
InChI=1S/C17H14BrClN2S/c1-21-17(22-14-9-7-13(18)8-10-14)15(11-19)16(20-21)12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKey
DXRARBIEUPJWKK-UHFFFAOYSA-N
Canonic Smiles
ClCc1c(Sc2ccc(cc2)Br)n(nc1c1ccccc1)C
Isomeric Smiles
c1(c(c(nn1C)c1ccccc1)CCl)Sc1ccc(Br)cc1
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
6.0681796
LogD (pH = 7.4)
6.0682163
Log P
6.068217
Molar Refractivity
109.1527
Polarizability
38.805004
Polar Surface Area
17.82
Rotatable Bonds
4
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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