Molecule

ID:43600

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂BrNO₃
Molecular Mass
310.14328
Exact Mass
309.00005525
Charge
0
InChI
InChI=1S/C13H12BrNO3/c14-8-9(16)4-3-7-15-12(17)10-5-1-2-6-11(10)13(15)18/h1-2,5-6H,3-4,7-8H2
InChIKey
PSKJVCNFAMZUFJ-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)CCCN1C(=O)c2c(C1=O)cccc2
Isomeric Smiles
N1(C(=O)c2c(C1=O)cccc2)CCCC(=O)CBr
Calculated Properties
JChem
Acid pKa
17.63307
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.973221
LogD (pH = 7.4)
1.973221
Log P
1.973221
Molar Refractivity
71.0383
Polarizability
26.259937
Polar Surface Area
54.45
Rotatable Bonds
5
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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