Molecule

ID:90678

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BrClN
Molecular Mass
248.54734
Exact Mass
246.97633904
Charge
0
InChI
InChI=1S/C9H10BrN.ClH/c10-8-3-1-2-7(6-8)9(11)4-5-9;/h1-3,6H,4-5,11H2;1H
InChIKey
UWXABAPQDJQLKC-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)C1(N)CC1.Cl
Isomeric Smiles
NC1(c2cc(ccc2)Br)CC1.Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.7318716
LogD (pH = 7.4)
0.19864388
Log P
2.2571
Molar Refractivity
49.255
Polarizability
19.367075
Polar Surface Area
26.02
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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