Molecule

ID:46227

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₉BrClNO
Molecular Mass
390.78596
Exact Mass
389.11210423
Charge
0
InChI
InChI=1S/C18H28BrNO.ClH/c1-4-18(2,3)15-5-6-17(16(19)13-15)21-12-9-14-7-10-20-11-8-14;/h5-6,13-14,20H,4,7-12H2,1-3H3;1H
InChIKey
XWWWFHONCTWHBA-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(c(c1)Br)OCCC1CCNCC1)(C)C.Cl
Isomeric Smiles
c1(cc(c(cc1)OCCC1CCNCC1)Br)C(CC)(C)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8133402
LogD (pH = 7.4)
2.26973
Log P
5.044926
Molar Refractivity
93.0633
Polarizability
36.497753
Polar Surface Area
21.26
Rotatable Bonds
6
Lipinski's Rule of Five
false
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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