Molecule

ID:35695

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂BrNO₃
Molecular Mass
286.12188
Exact Mass
285.00005525
Charge
0
InChI
InChI=1S/C11H12BrNO3/c1-7(12)11(14)13-8-2-3-9-10(6-8)16-5-4-15-9/h2-3,6-7H,4-5H2,1H3,(H,13,14)
InChIKey
PXEQJYTWAJEKNX-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Br)C)Nc1ccc2c(c1)OCCO2
Isomeric Smiles
C(=O)(Nc1cc2c(OCCO2)cc1)C(Br)C
Calculated Properties
JChem
Acid pKa
13.627235
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.015692
LogD (pH = 7.4)
2.0156918
Log P
2.015692
Molar Refractivity
64.109
Polarizability
24.193605
Polar Surface Area
47.56
Rotatable Bonds
2
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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