Molecule

ID:83298

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉Br₂ClN₂OS
Molecular Mass
424.53866
Exact Mass
421.8490856
Charge
0
InChI
InChI=1S/C12H9Br2ClN2OS/c1-7(18)17(9-4-2-8(13)3-5-9)12-16-10(6-15)11(14)19-12/h2-5H,6H2,1H3
InChIKey
HXXONFUYMKZOHV-UHFFFAOYSA-N
Canonic Smiles
ClCc1nc(sc1Br)N(c1ccc(cc1)Br)C(=O)C
Isomeric Smiles
s1c(nc(c1Br)CCl)N(c1ccc(cc1)Br)C(=O)C
Calculated Properties
JChem
Acid pKa
19.32426
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.448239
LogD (pH = 7.4)
4.448239
Log P
4.448239
Molar Refractivity
82.2464
Polarizability
32.27486
Polar Surface Area
33.2
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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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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