Molecule

ID:64783

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀BrNO₂S
Molecular Mass
264.1395
Exact Mass
262.96156157
Charge
0
InChI
InChI=1S/C8H10BrNO2S/c1-3-4-5-6(7(11)12-2)10-8(9)13-5/h3-4H2,1-2H3
InChIKey
UTAVAGGVTNODOT-UHFFFAOYSA-N
Canonic Smiles
CCCc1sc(nc1C(=O)OC)Br
Isomeric Smiles
s1c(c(nc1Br)C(=O)OC)CCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.4204311
LogD (pH = 7.4)
3.4204311
Log P
3.4204311
Molar Refractivity
54.7258
Polarizability
21.124424
Polar Surface Area
39.19
Rotatable Bonds
4
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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