Molecule

ID:80398

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₄BrNO₃S
Molecular Mass
438.37846
Exact Mass
437.06602663
Charge
0
InChI
InChI=1S/C20H24BrNO3S/c1-20(2,3)25-19(23)22(4)13-14-12-15(21)6-11-18(14)24-16-7-9-17(26-5)10-8-16/h6-12H,13H2,1-5H3
InChIKey
GHELSEYTDMWQSL-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc(cc1)Oc1ccc(cc1CN(C(=O)OC(C)(C)C)C)Br
Isomeric Smiles
Brc1ccc(c(c1)CN(C(=O)OC(C)(C)C)C)Oc1ccc(cc1)SC
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
5.7120447
LogD (pH = 7.4)
5.7120447
Log P
5.7120447
Molar Refractivity
110.9236
Polarizability
43.04364
Polar Surface Area
38.77
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation