Molecule

ID:44416

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrNO₃
Molecular Mass
258.06872
Exact Mass
256.96875512
Charge
0
InChI
InChI=1S/C9H8BrNO3/c1-13-5-2-6(10)9-7(3-5)11-8(12)4-14-9/h2-3H,4H2,1H3,(H,11,12)
InChIKey
RNGXHXKKGIZMNV-UHFFFAOYSA-N
Canonic Smiles
COc1cc2NC(=O)COc2c(c1)Br
Isomeric Smiles
c12c(OCC(=O)N1)c(cc(c2)OC)Br
Calculated Properties
JChem
Acid pKa
11.320567
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3656946
LogD (pH = 7.4)
1.3656458
Log P
1.3656954
Molar Refractivity
54.9111
Polarizability
20.678135
Polar Surface Area
47.56
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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