Molecule

ID:66581

General Information
Structure
MolImage
Molecular Formula
C₄H₆BrClN₂O
Molecular Mass
213.46024
Exact Mass
211.9352025
Charge
0
InChI
InChI=1S/C4H5BrN2O.ClH/c5-4-1-3(2-6)8-7-4;/h1H,2,6H2;1H
InChIKey
DLEMWTVPLLIRRI-UHFFFAOYSA-N
Canonic Smiles
NCc1cc(no1)Br.Cl
Isomeric Smiles
o1nc(cc1CN)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.7636096
LogD (pH = 7.4)
-0.101303235
Log P
0.3578354
Molar Refractivity
34.3159
Polarizability
12.792646
Polar Surface Area
52.05
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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