Molecule

ID:46863

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₃BrClNO
Molecular Mass
396.74902
Exact Mass
395.06515404
Charge
0
InChI
InChI=1S/C19H22BrNO.ClH/c20-18-12-16(11-15-5-2-1-3-6-15)8-9-19(18)22-14-17-7-4-10-21-13-17;/h1-3,5-6,8-9,12,17,21H,4,7,10-11,13-14H2;1H
InChIKey
IOOXDWDYBHGTRP-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1OCC1CCCNC1)Cc1ccccc1.Cl
Isomeric Smiles
c1(c(OCC2CNCCC2)ccc(c1)Cc1ccccc1)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6001496
LogD (pH = 7.4)
2.2577372
Log P
4.8220367
Molar Refractivity
94.7568
Polarizability
36.87635
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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