Molecule

ID:61299

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈BrNO₂
Molecular Mass
266.09072
Exact Mass
264.9738405
Charge
0
InChI
InChI=1S/C11H8BrNO2/c1-7-3-2-4-8(5-7)13-10(14)6-9(12)11(13)15/h2-6H,1H3
InChIKey
PMFLGDIKXLLQIF-UHFFFAOYSA-N
Canonic Smiles
Cc1cccc(c1)N1C(=O)C=C(C1=O)Br
Isomeric Smiles
N1(C(=O)C=C(C1=O)Br)c1cc(ccc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.312813
LogD (pH = 7.4)
2.3128133
Log P
2.3128133
Molar Refractivity
60.6762
Polarizability
22.544014
Polar Surface Area
37.38
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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