Molecule

ID:51167

General Information
Structure
Molecular Formula
C₈H₃Br₂N₃
Molecular Mass
300.93752
Exact Mass
298.86937111
Charge
0
InChI
InChI=1S/C8H3Br2N3/c9-6-1-5(2-11)4-13-7(10)3-12-8(6)13/h1,3-4H
InChIKey
XHYHJZWIYPCQEE-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Br)c2n(c1)c(Br)cn2
Isomeric Smiles
n12c(ncc1Br)c(cc(c2)C#N)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8187648
LogD (pH = 7.4)
1.8530477
Log P
1.8535063
Molar Refractivity
56.6856
Polarizability
21.14291
Polar Surface Area
41.09
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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