Molecule

ID:54776

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₈BrNO₃S
Molecular Mass
420.32012
Exact Mass
419.01907644
Charge
0
InChI
InChI=1S/C19H18BrNO3S/c1-3-24-19(23)18-13-9-17(22)14(20)10-15(13)21(2)16(18)11-25-12-7-5-4-6-8-12/h4-10,22H,3,11H2,1-2H3
InChIKey
DAFNNZWQTJQQAP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c2cc(O)c(cc2n(c1CSc1ccccc1)C)Br
Isomeric Smiles
c1(c(n(c2c1cc(c(c2)Br)O)C)CSc1ccccc1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
7.6219683
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.1309185
LogD (pH = 7.4)
4.9319696
Log P
5.134162
Molar Refractivity
105.871
Polarizability
41.345036
Polar Surface Area
51.46
Rotatable Bonds
6
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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