Molecule

ID:80543

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈BrNO₂
Molecular Mass
312.20222
Exact Mass
311.05209082
Charge
0
InChI
InChI=1S/C14H18BrNO2/c15-10-12-6-8-16(9-7-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,12H,6-11H2
InChIKey
XJHKDSZGAWXUTB-UHFFFAOYSA-N
Canonic Smiles
BrCC1CCN(CC1)C(=O)OCc1ccccc1
Isomeric Smiles
N1(C(=O)OCc2ccccc2)CCC(CC1)CBr
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.0795755
LogD (pH = 7.4)
3.0795755
Log P
3.0795755
Molar Refractivity
75.0723
Polarizability
28.910849
Polar Surface Area
29.54
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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