Molecule

ID:115394

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrNO₂
Molecular Mass
272.13836
Exact Mass
271.02079069
Charge
0
InChI
InChI=1S/C11H14BrNO2/c1-13(2)5-6-15-11-4-3-10(12)7-9(11)8-14/h3-4,7-8H,5-6H2,1-2H3
InChIKey
URZVCGUFBDUFQI-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(Br)ccc1OCCN(C)C
Isomeric Smiles
c1(c(ccc(c1)Br)OCCN(C)C)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.12910141
LogD (pH = 7.4)
1.6322936
Log P
2.315474
Molar Refractivity
64.7471
Polarizability
24.581945
Polar Surface Area
29.54
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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