Molecule

ID:70658

General Information
Structure
MolImage
Molecular Formula
C₇H₈BrNO₃
Molecular Mass
234.04732
Exact Mass
232.96875512
Charge
0
InChI
InChI=1S/C7H8BrNO3/c1-3-11-7(10)5-6(8)12-4(2)9-5/h3H2,1-2H3
InChIKey
WUYVDXANJRQDOO-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nc(oc1Br)C
Isomeric Smiles
o1c(nc(c1Br)C(=O)OCC)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2534453
LogD (pH = 7.4)
1.2534453
Log P
1.0534453
Molar Refractivity
45.0148
Polarizability
17.567257
Polar Surface Area
52.33
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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