Molecule

ID:76933

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrNO₂
Molecular Mass
272.13836
Exact Mass
271.02079069
Charge
0
InChI
InChI=1S/C11H14BrNO2/c1-6(2)7-5-10(13)8(4-9(7)12)11(14)15-3/h4-6H,13H2,1-3H3
InChIKey
DXRFEGRLPOBRKX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Br)c(cc1N)C(C)C
Isomeric Smiles
O=C(c1c(cc(c(c1)Br)C(C)C)N)OC
Calculated Properties
JChem
Acid pKa
19.193983
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8114545
LogD (pH = 7.4)
3.8115573
Log P
3.8115585
Molar Refractivity
64.5973
Polarizability
24.160212
Polar Surface Area
52.32
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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