Molecule

ID:47342

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇BrClNO
Molecular Mass
306.62648
Exact Mass
305.01820385
Charge
0
InChI
InChI=1S/C12H16BrNO.ClH/c13-11-3-1-2-10(8-11)9-15-12-4-6-14-7-5-12;/h1-3,8,12,14H,4-7,9H2;1H
InChIKey
JKLOTKDQLPHHFZ-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)COC1CCNCC1.Cl
Isomeric Smiles
N1CCC(OCc2cc(Br)ccc2)CC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.9584005
LogD (pH = 7.4)
-0.26997745
Log P
2.2615333
Molar Refractivity
65.4043
Polarizability
25.585125
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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