Molecule

ID:84672

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀BrNO₃
Molecular Mass
272.0953
Exact Mass
270.98440519
Charge
0
InChI
InChI=1S/C10H10BrNO3/c1-2-15-10(14)9(13)12-8-5-3-7(11)4-6-8/h3-6H,2H2,1H3,(H,12,13)
InChIKey
RWWFLEVLFXJHIB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)Nc1ccc(cc1)Br
Isomeric Smiles
N(c1ccc(cc1)Br)C(=O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.714058
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.675336
LogD (pH = 7.4)
2.6751382
Log P
2.6753383
Molar Refractivity
59.8564
Polarizability
22.597696
Polar Surface Area
55.4
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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