Molecule

ID:87713

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₂O
Molecular Mass
213.0314
Exact Mass
211.95852479
Charge
0
InChI
InChI=1S/C7H5BrN2O/c8-4-5-1-2-6-7(3-5)10-11-9-6/h1-3H,4H2
InChIKey
BUJFLTNYWUEROF-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccc2c(c1)non2
Isomeric Smiles
o1nc2ccc(cc2n1)CBr
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.096006
LogD (pH = 7.4)
2.096006
Log P
2.096006
Molar Refractivity
44.9852
Polarizability
17.552504
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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