Molecule

ID:82098

General Information
Structure
MolImage
Molecular Formula
C₆H₂Br₄N₄
Molecular Mass
449.72288
Exact Mass
445.70129408
Charge
0
InChI
InChI=1S/C6H2Br4N4/c7-1-2(8)12-5(11-1)6-13-3(9)4(10)14-6/h(H,11,12)(H,13,14)
InChIKey
ZPPZZFKNGUKQSW-UHFFFAOYSA-N
Canonic Smiles
Brc1[nH]c(nc1Br)c1[nH]c(c(n1)Br)Br
Isomeric Smiles
n1c(c2nc(c([nH]2)Br)Br)[nH]c(c1Br)Br
Calculated Properties
JChem
Acid pKa
7.2320347
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.018226
LogD (pH = 7.4)
2.685296
Log P
3.0253863
Molar Refractivity
88.7742
Polarizability
26.322437
Polar Surface Area
57.36
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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