Molecule

ID:80509

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀BrNO₂S
Molecular Mass
336.2037
Exact Mass
334.96156157
Charge
0
InChI
InChI=1S/C14H10BrNO2S/c15-12-6-7-14-11(10-12)8-9-16(14)19(17,18)13-4-2-1-3-5-13/h1-10H
InChIKey
XUKSXJWRFMTAPZ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)ccn2S(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(n1c2ccc(cc2cc1)Br)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.7701344
LogD (pH = 7.4)
3.7701344
Log P
3.7701344
Molar Refractivity
77.7876
Polarizability
31.948956
Polar Surface Area
39.07
Rotatable Bonds
1
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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