Molecule

ID:46940

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₃BrClNO
Molecular Mass
396.74902
Exact Mass
395.06515404
Charge
0
InChI
InChI=1S/C19H22BrNO.ClH/c1-19(2,14-6-4-3-5-7-14)15-8-9-18(17(20)12-15)22-16-10-11-21-13-16;/h3-9,12,16,21H,10-11,13H2,1-2H3;1H
InChIKey
PUAIKSREVRRFNN-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1OC1CNCC1)C(c1ccccc1)(C)C.Cl
Isomeric Smiles
c1(C(c2ccccc2)(C)C)cc(c(OC2CCNC2)cc1)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6174575
LogD (pH = 7.4)
2.125469
Log P
4.846986
Molar Refractivity
104.6903
Polarizability
36.873123
Polar Surface Area
21.26
Rotatable Bonds
4
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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