Molecule

ID:125423

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆BrNO₂
Molecular Mass
274.15424
Exact Mass
273.03644076
Charge
0
InChI
InChI=1S/C11H16BrNO2/c1-7(13)4-8-5-9(14-2)11(12)10(6-8)15-3/h5-7H,4,13H2,1-3H3
InChIKey
FAVLJTSHWBEOMA-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CC(N)C)cc(c1Br)OC
Isomeric Smiles
Brc1c(OC)cc(cc1OC)CC(N)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7595249
LogD (pH = 7.4)
-0.17776264
Log P
2.2576606
Molar Refractivity
64.2544
Polarizability
25.128897
Polar Surface Area
44.48
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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