Molecule
ID:124302
General Information
Molecular Formula
C₁₂H₁₀BrNO₂S
Molecular Mass
312.1823
Exact Mass
310.96156157
Charge
0
InChI
InChI=1S/C12H10BrNO2S/c1-2-16-11(15)10-9(14-12(13)17-10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKey
MYFOYOXMFDOSPN-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(nc1c1ccccc1)Br
Isomeric Smiles
c1(c(nc(s1)Br)c1ccccc1)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.2219057
LogD (pH = 7.4)
4.2219057
Log P
4.2219057
Molar Refractivity
70.2134
Polarizability
28.217842
Polar Surface Area
39.19
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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