Molecule

ID:84246

General Information
Structure
MolImage
Molecular Formula
C₁₈H₉BrClN₃O₂
Molecular Mass
414.63996
Exact Mass
412.95666622
Charge
0
InChI
InChI=1S/C18H9BrClN3O2/c19-13-6-7-15-12(8-13)9-14(17(20)22-15)18(24)25-23-16(10-21)11-4-2-1-3-5-11/h1-9H
InChIKey
YQQRXDDRLCNCQO-UHFFFAOYSA-N
Canonic Smiles
N#C/C(=N\OC(=O)c1cc2cc(Br)ccc2nc1Cl)/c1ccccc1
Isomeric Smiles
n1c(c(cc2cc(ccc12)Br)C(=O)O/N=C(/c1ccccc1)\C#N)Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
5.6722794
LogD (pH = 7.4)
5.6722794
Log P
5.6722794
Molar Refractivity
98.2889
Polarizability
38.0681
Polar Surface Area
75.34
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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