Molecule

ID:46906

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁BrClNO
Molecular Mass
334.67964
Exact Mass
333.04950398
Charge
0
InChI
InChI=1S/C14H20BrNO.ClH/c1-10(2)11-5-6-14(13(15)8-11)17-12-4-3-7-16-9-12;/h5-6,8,10,12,16H,3-4,7,9H2,1-2H3;1H
InChIKey
RAXWBPHZPXDAMQ-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1OC1CCCNC1)C(C)C.Cl
Isomeric Smiles
c1(c(cc(cc1)C(C)C)Br)OC1CNCCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7665226
LogD (pH = 7.4)
1.9059783
Log P
3.9304974
Molar Refractivity
74.2704
Polarizability
29.164738
Polar Surface Area
21.26
Rotatable Bonds
3
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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