Molecule

ID:90609

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇BrN₂O
Molecular Mass
275.10078
Exact Mass
273.97417485
Charge
0
InChI
InChI=1S/C12H7BrN2O/c13-10-3-5-11(6-4-10)15-7-1-2-9(8-14)12(15)16/h1-7H
InChIKey
ZSGIAEGBKSAEGM-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccn(c1=O)c1ccc(cc1)Br
Isomeric Smiles
n1(c2ccc(cc2)Br)cccc(c1=O)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4791076
LogD (pH = 7.4)
2.4791076
Log P
2.4791076
Molar Refractivity
65.396
Polarizability
24.006355
Polar Surface Area
44.1
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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