Molecule

ID:72409

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₉BrN₂OS
Molecular Mass
403.33596
Exact Mass
402.04014624
Charge
0
InChI
InChI=1S/C19H19BrN2OS/c1-2-16(20)18(23)22-19-15(11-21)14-9-8-13(10-17(14)24-19)12-6-4-3-5-7-12/h3-7,13,16H,2,8-10H2,1H3,(H,22,23)
InChIKey
HPIWSYWEXSCXFO-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1sc2c(c1C#N)CCC(C2)c1ccccc1)Br
Isomeric Smiles
c1(c(c2c(s1)CC(CC2)c1ccccc1)C#N)NC(=O)C(Br)CC
Calculated Properties
JChem
Acid pKa
10.242877
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.833125
LogD (pH = 7.4)
5.8325405
Log P
5.8331327
Molar Refractivity
101.7268
Polarizability
38.05615
Polar Surface Area
52.89
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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