Molecule

ID:118078

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrNO₃
Molecular Mass
256.05284
Exact Mass
254.95310506
Charge
0
InChI
InChI=1S/C9H6BrNO3/c1-13-9(12)8-6-3-2-5(10)4-7(6)11-14-8/h2-4H,1H3
InChIKey
JLTDDCRBEPCXQL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1onc2c1ccc(c2)Br
Isomeric Smiles
c1(c2c(no1)cc(cc2)Br)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.405349
LogD (pH = 7.4)
2.405349
Log P
2.405349
Molar Refractivity
53.1038
Polarizability
21.165697
Polar Surface Area
52.33
Rotatable Bonds
2
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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