Molecule

ID:85943

General Information
Structure
MolImage
Molecular Formula
C₈H₄Br₂N₂OS
Molecular Mass
336.00316
Exact Mass
333.84110776
Charge
0
InChI
InChI=1S/C8H4Br2N2OS/c9-5-1-4(2-6(10)8(5)13)7-3-14-12-11-7/h1-3,13H
InChIKey
SQQIZDIPLIGHQC-UHFFFAOYSA-N
Canonic Smiles
Oc1c(Br)cc(cc1Br)c1csnn1
Isomeric Smiles
n1nc(cs1)c1cc(c(c(c1)Br)O)Br
Calculated Properties
JChem
Acid pKa
6.1100326
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7345793
LogD (pH = 7.4)
2.5840976
Log P
3.828999
Molar Refractivity
62.3467
Polarizability
24.717922
Polar Surface Area
46.01
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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