Molecule

ID:46899

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₅BrClNO
Molecular Mass
362.7328
Exact Mass
361.08080411
Charge
0
InChI
InChI=1S/C16H24BrNO.ClH/c1-16(2,3)14-10-13(17)4-5-15(14)19-11-12-6-8-18-9-7-12;/h4-5,10,12,18H,6-9,11H2,1-3H3;1H
InChIKey
HOFLZMZDVUKZII-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(C)(C)C)OCC1CCNCC1.Cl
Isomeric Smiles
c1(C(C)(C)C)c(OCC2CCNCC2)ccc(c1)Br.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0023215
LogD (pH = 7.4)
1.4630923
Log P
4.233742
Molar Refractivity
83.7843
Polarizability
32.822376
Polar Surface Area
21.26
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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