Molecule

ID:66644

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀BrNO₂S
Molecular Mass
312.1823
Exact Mass
310.96156157
Charge
0
InChI
InChI=1S/C12H10BrNO2S/c1-2-16-12(15)10-7-17-11(14-10)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3
InChIKey
SJTSPSRXMTVFAU-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1csc(n1)c1ccc(cc1)Br
Isomeric Smiles
s1c(nc(c1)C(=O)OCC)c1ccc(cc1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.971696
LogD (pH = 7.4)
3.9716966
Log P
3.9716966
Molar Refractivity
80.3927
Polarizability
27.49356
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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