Molecule

ID:40203

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrNO
Molecular Mass
224.05404
Exact Mass
222.96327582
Charge
0
InChI
InChI=1S/C9H6BrNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2
InChIKey
VBFNSHGLANEMRM-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1cccc(c1)Br
Isomeric Smiles
c1(cccc(c1)C(=O)CC#N)Br
Calculated Properties
JChem
Acid pKa
8.633667
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2495046
LogD (pH = 7.4)
2.2252023
Log P
2.2498233
Molar Refractivity
49.407
Polarizability
18.595886
Polar Surface Area
40.86
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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