Molecule

ID:74320

General Information
Structure
MolImage
Molecular Formula
C₇H₉BrClN
Molecular Mass
222.51006
Exact Mass
220.96068897
Charge
0
InChI
InChI=1S/C7H8BrN.ClH/c8-7-3-1-2-6(4-7)5-9;/h1-4H,5,9H2;1H
InChIKey
UGEQUCUBWNAUJS-UHFFFAOYSA-N
Canonic Smiles
NCc1cccc(c1)Br.Cl
Isomeric Smiles
Brc1cccc(c1)CN.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-1.1110437
LogD (pH = 7.4)
-0.10544862
Log P
1.8677669
Molar Refractivity
42.1542
Polarizability
16.429428
Polar Surface Area
26.02
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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