Molecule

ID:84197

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂BrNO₃
Molecular Mass
334.16468
Exact Mass
333.00005525
Charge
0
InChI
InChI=1S/C15H12BrNO3/c16-14(10-4-2-1-3-5-10)15(18)17-11-6-7-12-13(8-11)20-9-19-12/h1-8,14H,9H2,(H,17,18)
InChIKey
PECMYRCEBXUXOF-UHFFFAOYSA-N
Canonic Smiles
O=C(C(c1ccccc1)Br)Nc1ccc2c(c1)OCO2
Isomeric Smiles
N(c1cc2c(cc1)OCO2)C(=O)C(c1ccccc1)Br
Calculated Properties
JChem
Acid pKa
13.352907
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.493458
LogD (pH = 7.4)
3.4934576
Log P
3.493458
Molar Refractivity
78.7825
Polarizability
29.987263
Polar Surface Area
47.56
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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