Molecule

ID:86679

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆BrClN₂O
Molecular Mass
309.54584
Exact Mass
307.9352025
Charge
0
InChI
InChI=1S/C12H6BrClN2O/c13-9-1-3-10(4-2-9)17-12-6-8(7-15)5-11(14)16-12/h1-6H
InChIKey
ZPSNEQNGQDETFA-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Oc2ccc(cc2)Br)nc(c1)Cl
Isomeric Smiles
n1c(cc(cc1Cl)C#N)Oc1ccc(cc1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.299389
LogD (pH = 7.4)
4.299389
Log P
4.299389
Molar Refractivity
69.6659
Polarizability
26.387436
Polar Surface Area
45.91
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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