Molecule

ID:85572

General Information
Structure
Molecular Formula
C₁₉H₂₂BrN₃O₂S
Molecular Mass
436.36588
Exact Mass
435.06160996
Charge
0
InChI
InChI=1S/C19H22BrN3O2S/c1-14-3-5-15(6-4-14)18(13-20)22-23(11-12-24)19(26)21-16-7-9-17(25-2)10-8-16/h3-10,24H,11-13H2,1-2H3,(H,21,26)
InChIKey
BCKMOJQDDZGXFM-UHFFFAOYSA-N
Canonic Smiles
OCCN(C(=S)Nc1ccc(cc1)OC)/N=C(/c1ccc(cc1)C)\CBr
Isomeric Smiles
N(=C(\c1ccc(cc1)C)/CBr)/N(C(=S)Nc1ccc(cc1)OC)CCO
Calculated Properties
JChem
Acid pKa
9.329609
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.3637443
LogD (pH = 7.4)
4.359014
Log P
4.3638372
Molar Refractivity
114.9366
Polarizability
43.06099
Polar Surface Area
57.09
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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