Molecule

ID:52975

General Information
Structure
MolImage
Molecular Formula
C₇H₇BrClN
Molecular Mass
220.49418
Exact Mass
218.94503891
Charge
0
InChI
InChI=1S/C7H7BrClN/c1-4-6(10)3-2-5(8)7(4)9/h2-3H,10H2,1H3
InChIKey
IAWSZYHMEPZGKK-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1C)Cl)Br
Isomeric Smiles
Nc1c(c(c(cc1)Br)Cl)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.0291588
LogD (pH = 7.4)
3.0305212
Log P
3.0305386
Molar Refractivity
48.2272
Polarizability
17.989017
Polar Surface Area
26.02
Rotatable Bonds
0
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
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References
Bioactivity
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