Molecule

ID:46140

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₇BrClNO
Molecular Mass
376.75938
Exact Mass
375.09645417
Charge
0
InChI
InChI=1S/C17H26BrNO.ClH/c1-3-13(2)15-6-7-17(16(18)11-15)20-10-8-14-5-4-9-19-12-14;/h6-7,11,13-14,19H,3-5,8-10,12H2,1-2H3;1H
InChIKey
GXIAATSYSMOLGV-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(c(c1)Br)OCCC1CCCNC1)C.Cl
Isomeric Smiles
c1(cc(ccc1OCCC1CNCCC1)C(CC)C)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5885104
LogD (pH = 7.4)
1.9645605
Log P
4.8228326
Molar Refractivity
88.5112
Polarizability
34.663277
Polar Surface Area
21.26
Rotatable Bonds
6
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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