Molecule

ID:32490

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₂O
Molecular Mass
213.0314
Exact Mass
211.95852479
Charge
0
InChI
InChI=1S/C7H5BrN2O/c1-11-7-2-5(8)4-10-6(7)3-9/h2,4H,1H3
InChIKey
WIRVBLLSXJUOHZ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Br)cnc1C#N
Isomeric Smiles
c1(cnc(c(c1)OC)C#N)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.608601
LogD (pH = 7.4)
1.6086012
Log P
1.6086012
Molar Refractivity
43.3367
Polarizability
16.733335
Polar Surface Area
45.91
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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