Molecule

ID:4272

General Information
Structure
MolImage
Molecular Formula
C₈H₄Br₄N₂S
Molecular Mass
479.81176
Exact Mass
475.68286714
Charge
0
InChI
InChI=1S/C8H4Br4N2S/c1-15-8-13-6-4(11)2(9)3(10)5(12)7(6)14-8/h1H3,(H,13,14)
InChIKey
ZIGJZZDDPXRGTL-UHFFFAOYSA-N
Canonic Smiles
CSc1[nH]c2c(n1)c(Br)c(c(c2Br)Br)Br
Isomeric Smiles
CSc1nc2c([nH]1)c(Br)c(Br)c(Br)c2Br
Calculated Properties
JChem
Acid pKa
8.936621
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
5.6451783
LogD (pH = 7.4)
5.6360617
Log P
5.6469817
Molar Refractivity
77.6919
Polarizability
31.514627
Polar Surface Area
28.68
Rotatable Bonds
1
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
4.88
LOG S
-5.57
Solubility (Water)
1.31e-03 g/l
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
References
Bioactivity
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