Molecule

ID:35696

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄BrNO₃
Molecular Mass
300.14846
Exact Mass
299.01570531
Charge
0
InChI
InChI=1S/C12H14BrNO3/c1-2-9(13)12(15)14-8-3-4-10-11(7-8)17-6-5-16-10/h3-4,7,9H,2,5-6H2,1H3,(H,14,15)
InChIKey
MXNRUCDLYCHLLA-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1ccc2c(c1)OCCO2)Br
Isomeric Smiles
C(=O)(Nc1cc2c(OCCO2)cc1)C(Br)CC
Calculated Properties
JChem
Acid pKa
13.6158695
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5382144
LogD (pH = 7.4)
2.5382142
Log P
2.5382144
Molar Refractivity
68.633
Polarizability
26.002996
Polar Surface Area
47.56
Rotatable Bonds
3
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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