Molecule

ID:71005

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈BrNO₂
Molecular Mass
266.09072
Exact Mass
264.9738405
Charge
0
InChI
InChI=1S/C11H8BrNO2/c1-15-11(14)10-6-5-7-8(12)3-2-4-9(7)13-10/h2-6H,1H3
InChIKey
CWPHCBOAHXYHJF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc2c(n1)cccc2Br
Isomeric Smiles
n1c(ccc2c(cccc12)Br)C(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.08897
LogD (pH = 7.4)
3.0889802
Log P
3.0889804
Molar Refractivity
59.2554
Polarizability
24.115536
Polar Surface Area
39.19
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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