Molecule

ID:76232

General Information
Structure
Molecular Formula
C₉H₆BrNO₂
Molecular Mass
240.05344
Exact Mass
238.95819044
Charge
0
InChI
InChI=1S/C9H6BrNO2/c1-13-9(12)7-4-6(5-11)2-3-8(7)10/h2-4H,1H3
InChIKey
SILKGSBMCDUFGF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(C#N)ccc1Br
Isomeric Smiles
Brc1c(cc(cc1)C#N)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6015716
LogD (pH = 7.4)
2.6015716
Log P
2.6015716
Molar Refractivity
51.4277
Polarizability
19.496017
Polar Surface Area
50.09
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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