Molecule

ID:64302

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅BrN₂O₃S
Molecular Mass
335.2174
Exact Mass
333.99867535
Charge
0
InChI
InChI=1S/C11H15BrN2O3S/c1-11(2,3)17-8(15)6-14-9(16)7(12)5-13-10(14)18-4/h5H,6H2,1-4H3
InChIKey
XYXNZAUIORCEKD-UHFFFAOYSA-N
Canonic Smiles
CSc1ncc(c(=O)n1CC(=O)OC(C)(C)C)Br
Isomeric Smiles
n1(c(=O)c(cnc1SC)Br)CC(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.5918434
LogD (pH = 7.4)
2.5918434
Log P
2.5918434
Molar Refractivity
74.4343
Polarizability
28.703915
Polar Surface Area
58.97
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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