Molecule

ID:81536

General Information
Structure
MolImage
Molecular Formula
C₁₃H₆Br₂N₄O
Molecular Mass
394.02094
Exact Mass
391.89083483
Charge
0
InChI
InChI=1S/C13H6Br2N4O/c14-7-1-8-11(6(3-16)4-17)9(5-18)13(19)20-12(8)10(15)2-7/h1-2,6,11H,19H2
InChIKey
VKCYCRDGBNCMSB-UHFFFAOYSA-N
Canonic Smiles
N#CC(C1C(=C(N)Oc2c1cc(Br)cc2Br)C#N)C#N
Isomeric Smiles
O1C(=C(C(c2cc(cc(c12)Br)Br)C(C#N)C#N)C#N)N
Calculated Properties
JChem
Acid pKa
8.116515
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.4109142
LogD (pH = 7.4)
2.337129
Log P
2.4120088
Molar Refractivity
88.7503
Polarizability
29.564156
Polar Surface Area
106.62
Rotatable Bonds
1
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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