Molecule

ID:68846

General Information
Structure
MolImage
Molecular Formula
C₅H₄BrClN₂O
Molecular Mass
223.45506
Exact Mass
221.91955244
Charge
0
InChI
InChI=1S/C5H4BrClN2O/c1-10-4-3(6)2-8-5(7)9-4/h2H,1H3
InChIKey
ZPPORMCRNCNFGX-UHFFFAOYSA-N
Canonic Smiles
COc1nc(Cl)ncc1Br
Isomeric Smiles
c1(nc(c(cn1)Br)OC)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1638243
LogD (pH = 7.4)
2.1638248
Log P
2.1638248
Molar Refractivity
42.6204
Polarizability
16.20648
Polar Surface Area
35.01
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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