Molecule

ID:46897

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₃BrClNO
Molecular Mass
348.70622
Exact Mass
347.06515404
Charge
0
InChI
InChI=1S/C15H22BrNO.ClH/c1-15(2,3)13-10-11(16)4-5-14(13)18-12-6-8-17-9-7-12;/h4-5,10,12,17H,6-9H2,1-3H3;1H
InChIKey
BBVJSKSDPCOLRH-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(C)(C)C)OC1CCNCC1.Cl
Isomeric Smiles
c1(c(OC2CCNCC2)ccc(c1)Br)C(C)(C)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.56574297
LogD (pH = 7.4)
1.4100616
Log P
3.7731416
Molar Refractivity
78.9663
Polarizability
30.98936
Polar Surface Area
21.26
Rotatable Bonds
3
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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