Molecule

ID:90264

General Information
Structure
Molecular Formula
C₁₂H₁₀BrNO₃
Molecular Mass
296.1167
Exact Mass
294.98440519
Charge
0
InChI
InChI=1S/C12H10BrNO3/c1-2-16-12(15)10-7-14-17-11(10)8-4-3-5-9(13)6-8/h3-7H,2H2,1H3
InChIKey
ZPLQDZYIJHASTQ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnoc1c1cccc(c1)Br
Isomeric Smiles
o1ncc(c1c1cccc(c1)Br)C(=O)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.034055
LogD (pH = 7.4)
3.0340552
Log P
3.0340552
Molar Refractivity
66.9104
Polarizability
26.342726
Polar Surface Area
52.33
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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