Molecule

ID:88647

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)7-3-5-2-6(10)4-11-8(5)14-7/h2-4H,1H3
InChIKey
VGBZSSLEHHHGPW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c(o1)ncc(c2)Br
Isomeric Smiles
n1c2c(cc(c1)Br)cc(o2)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9743896
LogD (pH = 7.4)
1.9743896
Log P
1.9743896
Molar Refractivity
52.2204
Polarizability
20.552828
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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