Molecule

ID:44171

General Information
Structure
MolImage
Molecular Formula
C₁₁H₅BrClN₃
Molecular Mass
294.5345
Exact Mass
292.93553686
Charge
0
InChI
InChI=1S/C11H5BrClN3/c12-8-5-7(6-14)11(13)16-10(8)9-3-1-2-4-15-9/h1-5H
InChIKey
BPTAXXKUOYFOJI-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Br)c(nc1Cl)c1ccccn1
Isomeric Smiles
c1ccnc(c1)c1nc(c(cc1Br)C#N)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.4056044
LogD (pH = 7.4)
3.405894
Log P
3.4058976
Molar Refractivity
65.3469
Polarizability
26.045359
Polar Surface Area
49.57
Rotatable Bonds
1
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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