Molecule

ID:78204

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉Br₂NO
Molecular Mass
331.00326
Exact Mass
328.90508791
Charge
0
InChI
InChI=1S/C11H8BrNO.BrH/c12-7-10(14)9-5-1-3-8-4-2-6-13-11(8)9;/h1-6H,7H2;1H
InChIKey
ZUTPGJMJHOXJDW-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1cccc2c1nccc2.Br
Isomeric Smiles
n1cccc2cccc(c12)C(=O)CBr.Br
Calculated Properties
JChem
Acid pKa
14.8915415
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4093742
LogD (pH = 7.4)
2.4113617
Log P
2.411387
Molar Refractivity
58.1188
Polarizability
23.283146
Polar Surface Area
29.96
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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