Molecule

ID:68260

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₂O
Molecular Mass
213.0314
Exact Mass
211.95852479
Charge
0
InChI
InChI=1S/C7H5BrN2O/c1-4-10-7-6(11-4)2-5(8)3-9-7/h2-3H,1H3
InChIKey
WMFQSNQAZSEQQE-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1)oc(n2)C
Isomeric Smiles
c12c(cc(cn1)Br)oc(n2)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.3190149
LogD (pH = 7.4)
1.3190149
Log P
1.3190149
Molar Refractivity
44.2025
Polarizability
16.951097
Polar Surface Area
38.92
Rotatable Bonds
0
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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