Molecule

ID:38301

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀BrNO₂
Molecular Mass
268.1066
Exact Mass
266.98949057
Charge
0
InChI
InChI=1S/C11H10BrNO2/c1-6(14)13-9-4-2-7-8(11(9)12)3-5-10(7)15/h2,4H,3,5H2,1H3,(H,13,14)
InChIKey
NOPOZCKGQSEONF-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc2c(c1Br)CCC2=O
Isomeric Smiles
c1c(c(c2c(c1)C(=O)CC2)Br)NC(=O)C
Calculated Properties
JChem
Acid pKa
12.728492
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.843019
LogD (pH = 7.4)
1.8430171
Log P
1.843019
Molar Refractivity
62.2115
Polarizability
22.92518
Polar Surface Area
46.17
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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