Molecule

ID:41604

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrNO₂
Molecular Mass
246.10108
Exact Mass
245.00514063
Charge
0
InChI
InChI=1S/C9H12NO2.BrH/c1-2-12-9(11)8-10-6-4-3-5-7-10;/h3-7H,2,8H2,1H3;1H/q+1;/p-1
InChIKey
PXBOIFNOMWXDFC-UHFFFAOYSA-M
Canonic Smiles
CCOC(=O)C[n+]1ccccc1.[Br-]
Isomeric Smiles
[n+]1(CC(=O)OCC)ccccc1.[Br-]
Calculated Properties
JChem
Acid pKa
19.450426
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-3.2071097
LogD (pH = 7.4)
-3.2071097
Log P
-3.2071097
Molar Refractivity
45.6588
Polarizability
17.795809
Polar Surface Area
30.18
Rotatable Bonds
4
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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