Molecule

ID:44279

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₀BrClN₂O
Molecular Mass
407.7319
Exact Mass
406.04475295
Charge
0
InChI
InChI=1S/C19H20BrClN2O/c20-16-6-4-15(5-7-16)19(24)8-9-22-10-12-23(13-11-22)18-3-1-2-17(21)14-18/h1-7,14H,8-13H2
InChIKey
LNIWYOFBBBDUOU-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)C(=O)CCN1CCN(CC1)c1cccc(c1)Cl
Isomeric Smiles
N1(c2cc(Cl)ccc2)CCN(CCC(=O)c2ccc(cc2)Br)CC1
Calculated Properties
JChem
Acid pKa
15.666147
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.048904
LogD (pH = 7.4)
4.5500507
Log P
4.7704415
Molar Refractivity
103.5654
Polarizability
39.38807
Polar Surface Area
23.55
Rotatable Bonds
5
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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