Molecule

ID:47000

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₃BrClNO
Molecular Mass
348.70622
Exact Mass
347.06515404
Charge
0
InChI
InChI=1S/C15H22BrNO.ClH/c1-4-15(2,3)11-5-6-14(13(16)9-11)18-12-7-8-17-10-12;/h5-6,9,12,17H,4,7-8,10H2,1-3H3;1H
InChIKey
KHASPTOUWJXJPM-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(c(c1)Br)OC1CNCC1)(C)C.Cl
Isomeric Smiles
c1(c(cc(C(CC)(C)C)cc1)Br)OC1CCNC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.9280693
LogD (pH = 7.4)
1.432456
Log P
4.1577506
Molar Refractivity
78.7019
Polarizability
30.995214
Polar Surface Area
21.26
Rotatable Bonds
4
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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