Molecule

ID:36920

General Information
Structure
Molecular Formula
C₉H₆Br₂N₂O
Molecular Mass
317.96474
Exact Mass
315.88468682
Charge
0
InChI
InChI=1S/C9H6Br2N2O/c10-6-1-2-8(7(11)5-6)13-9(14)3-4-12/h1-2,5H,3H2,(H,13,14)
InChIKey
XJRYBKDXYSCOIM-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)Nc1ccc(cc1Br)Br
Isomeric Smiles
c1c(cc(c(c1)NC(=O)CC#N)Br)Br
Calculated Properties
JChem
Acid pKa
12.315129
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6986387
LogD (pH = 7.4)
2.6986337
Log P
2.6986387
Molar Refractivity
61.49
Polarizability
22.862198
Polar Surface Area
52.89
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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