Molecule

ID:88891

General Information
Structure
MolImage
Molecular Formula
C₇H₉BrClN
Molecular Mass
222.51006
Exact Mass
220.96068897
Charge
0
InChI
InChI=1S/C7H8BrN.ClH/c1-5-2-3-7(9)6(8)4-5;/h2-4H,9H2,1H3;1H
InChIKey
RDAPUTBVICJDLN-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)Br)N.Cl
Isomeric Smiles
Nc1c(cc(cc1)C)Br.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.4212081
LogD (pH = 7.4)
2.426427
Log P
2.426494
Molar Refractivity
43.4224
Polarizability
16.009539
Polar Surface Area
26.02
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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