Molecule

ID:32240

General Information
Structure
Molecular Formula
C₁₂H₁₄BrNO₃
Molecular Mass
300.14846
Exact Mass
299.01570531
Charge
0
InChI
InChI=1S/C12H14BrNO3/c1-2-7-17-12(16)9-3-5-10(6-4-9)14-11(15)8-13/h3-6H,2,7-8H2,1H3,(H,14,15)
InChIKey
MXGBMQGAFWKRES-UHFFFAOYSA-N
Canonic Smiles
CCCOC(=O)c1ccc(cc1)NC(=O)CBr
Isomeric Smiles
C(=O)(c1ccc(NC(=O)CBr)cc1)OCCC
Calculated Properties
JChem
Acid pKa
12.96926
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8166025
LogD (pH = 7.4)
2.8166015
Log P
2.8166025
Molar Refractivity
69.9556
Polarizability
26.10278
Polar Surface Area
55.4
Rotatable Bonds
6
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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