Molecule

ID:78079

General Information
Structure
Molecular Formula
C₈H₁₁BrClN
Molecular Mass
236.53664
Exact Mass
234.97633904
Charge
0
InChI
InChI=1S/C8H10BrN.ClH/c1-5-6(2)8(10)4-3-7(5)9;/h3-4H,10H2,1-2H3;1H
InChIKey
FUQWQEFSTOIANY-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1C)C)Br.Cl
Isomeric Smiles
Nc1c(c(c(cc1)Br)C)C.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.926797
LogD (pH = 7.4)
2.9397476
Log P
2.9399152
Molar Refractivity
48.4636
Polarizability
17.752623
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
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Molecule Details
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References
Bioactivity
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