Molecule

ID:46163

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₇BrClNO
Molecular Mass
376.75938
Exact Mass
375.09645417
Charge
0
InChI
InChI=1S/C17H26BrNO.ClH/c1-17(2,3)14-4-5-16(15(18)12-14)20-11-8-13-6-9-19-10-7-13;/h4-5,12-13,19H,6-11H2,1-3H3;1H
InChIKey
JLXKCFKWJPEYTB-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(ccc1OCCC1CCNCC1)C(C)(C)C.Cl
Isomeric Smiles
c1(cc(c(cc1)OCCC1CCNCC1)Br)C(C)(C)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3687716
LogD (pH = 7.4)
1.8251616
Log P
4.6003575
Molar Refractivity
88.4623
Polarizability
34.662643
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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