Molecule

ID:90095

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrN₂O
Molecular Mass
239.06868
Exact Mass
237.97417485
Charge
0
InChI
InChI=1S/C9H7BrN2O/c1-6-11-12-9(13-6)7-3-2-4-8(10)5-7/h2-5H,1H3
InChIKey
KFORTEWAPHTQIB-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)c1nnc(o1)C
Isomeric Smiles
n1c(c2cc(ccc2)Br)oc(n1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8712729
LogD (pH = 7.4)
1.8712732
Log P
1.8712732
Molar Refractivity
64.1487
Polarizability
20.307924
Polar Surface Area
38.92
Rotatable Bonds
1
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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