Molecule

ID:64786

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀BrNO₃
Molecular Mass
296.1167
Exact Mass
294.98440519
Charge
0
InChI
InChI=1S/C12H10BrNO3/c13-7-8(15)5-6-14-11(16)9-3-1-2-4-10(9)12(14)17/h1-4H,5-7H2
InChIKey
PTPZBCHKQSHXQZ-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)CCN1C(=O)c2c(C1=O)cccc2
Isomeric Smiles
C(=O)(CCN1C(=O)c2c(C1=O)cccc2)CBr
Calculated Properties
JChem
Acid pKa
17.449715
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6845597
LogD (pH = 7.4)
1.6845597
Log P
1.6845597
Molar Refractivity
66.2833
Polarizability
24.454464
Polar Surface Area
54.45
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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