Molecule

ID:112200

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀BrNO₂S
Molecular Mass
312.1823
Exact Mass
310.96156157
Charge
0
InChI
InChI=1S/C12H10BrNO2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,14H2
InChIKey
NQFSNUDQTQPXEH-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Br
Isomeric Smiles
Nc1ccc(cc1)S(=O)(=O)c1ccc(Br)cc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.867792
LogD (pH = 7.4)
2.8679056
Log P
2.867907
Molar Refractivity
71.9134
Polarizability
28.295794
Polar Surface Area
60.16
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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