Molecule

ID:14376

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀BrNO
Molecular Mass
274.1973
Exact Mass
273.07282627
Charge
0
InChI
InChI=1S/C12H19NO.BrH/c1-10-5-4-6-12(7-10)8-13-11(2)9-14-3;/h4-7,11,13H,8-9H2,1-3H3;1H
InChIKey
JJLSCSRASOPRJW-UHFFFAOYSA-N
Canonic Smiles
COCC(NCc1cccc(c1)C)C.Br
Isomeric Smiles
c1cc(cc(c1)CNC(COC)C)C.Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.7025911
LogD (pH = 7.4)
0.60488045
Log P
2.4146156
Molar Refractivity
59.8095
Polarizability
23.542933
Polar Surface Area
21.26
Rotatable Bonds
5
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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