Molecule

ID:22398

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇BrN₂O
Molecular Mass
263.09008
Exact Mass
261.97417485
Charge
0
InChI
InChI=1S/C11H7BrN2O/c12-7-1-2-10-8(5-7)9(6-14-10)11(15)3-4-13/h1-2,5-6,14H,3H2
InChIKey
JNOHABODURGTQE-UHFFFAOYSA-N
Canonic Smiles
Brc1cc2c(c[nH]c2cc1)C(=O)CC#N
Isomeric Smiles
C(#N)CC(=O)c1c[nH]c2c1cc(cc2)Br
Calculated Properties
JChem
Acid pKa
8.388246
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3480244
LogD (pH = 7.4)
2.3061538
Log P
2.3485854
Molar Refractivity
60.4935
Polarizability
23.69824
Polar Surface Area
56.65
Rotatable Bonds
2
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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