Molecule

ID:51246

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)6-2-5(10)3-7-8(6)14-4-11-7/h2-4H,1H3
InChIKey
DGDQPSFSPDVBEL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Br)cc2c1ocn2
Isomeric Smiles
c1(c2c(nco2)cc(c1)Br)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.092095
LogD (pH = 7.4)
2.092095
Log P
2.092095
Molar Refractivity
52.3712
Polarizability
21.152176
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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