Molecule

ID:65657

General Information
Structure
Molecular Formula
C₁₃H₉BrN₂O₂S
Molecular Mass
337.19176
Exact Mass
335.95681054
Charge
0
InChI
InChI=1S/C13H9BrN2O2S/c14-10-8-13-12(15-9-10)6-7-16(13)19(17,18)11-4-2-1-3-5-11/h1-9H
InChIKey
ZFAXLERNOAWMMA-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1)n(cc2)S(=O)(=O)c1ccccc1
Isomeric Smiles
c1c(cc2c(n1)ccn2S(=O)(=O)c1ccccc1)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.9377458
LogD (pH = 7.4)
2.9383051
Log P
2.9383123
Molar Refractivity
75.2587
Polarizability
31.114939
Polar Surface Area
51.96
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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