Molecule

ID:101703

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrClN₂O₂S
Molecular Mass
321.57814
Exact Mass
319.90218812
Charge
0
InChI
InChI=1S/C9H6BrClN2O2S/c10-7-5-12-13(6-7)8-1-3-9(4-2-8)16(11,14)15/h1-6H
InChIKey
LRYXAJMNOSSJDD-UHFFFAOYSA-N
Canonic Smiles
Brc1cnn(c1)c1ccc(cc1)S(=O)(=O)Cl
Isomeric Smiles
S(=O)(=O)(c1ccc(n2ncc(c2)Br)cc1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.77411
LogD (pH = 7.4)
2.7741199
Log P
2.77412
Molar Refractivity
66.2367
Polarizability
26.402508
Polar Surface Area
51.96
Rotatable Bonds
2
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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