Molecule

ID:46161

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₃BrClNO
Molecular Mass
396.74902
Exact Mass
395.06515404
Charge
0
InChI
InChI=1S/C19H22BrNO.ClH/c20-18-14-16(15-6-2-1-3-7-15)9-10-19(18)22-13-11-17-8-4-5-12-21-17;/h1-3,6-7,9-10,14,17,21H,4-5,8,11-13H2;1H
InChIKey
PSKKZTRXUXLQGI-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1OCCC1CCCCN1)c1ccccc1.Cl
Isomeric Smiles
c1(cc(c(cc1)OCCC1NCCCC1)Br)c1ccccc1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6117073
LogD (pH = 7.4)
2.20461
Log P
4.837242
Molar Refractivity
94.6822
Polarizability
38.284466
Polar Surface Area
21.26
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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