Molecule

ID:126194

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆BrNO₃
Molecular Mass
290.15364
Exact Mass
289.03135538
Charge
0
InChI
InChI=1S/C11H16BrNO3/c1-14-9-5-8(12)10(15-2)4-7(9)11(6-13)16-3/h4-5,11H,6,13H2,1-3H3
InChIKey
FYTLQNZPDWLGNU-UHFFFAOYSA-N
Canonic Smiles
COC(c1cc(OC)c(cc1OC)Br)CN
Isomeric Smiles
COc1cc(c(cc1Br)OC)C(CN)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3193165
LogD (pH = 7.4)
0.043582644
Log P
1.565216
Molar Refractivity
65.7943
Polarizability
25.941843
Polar Surface Area
53.71
Rotatable Bonds
5
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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