Molecule

ID:32222

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀BrNO
Molecular Mass
264.1179
Exact Mass
262.99457595
Charge
0
InChI
InChI=1S/C12H10BrNO/c13-8-12(15)14-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8H2,(H,14,15)
InChIKey
YTXQWCWHEKIEDH-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1cccc2c1cccc2
Isomeric Smiles
c1(NC(=O)CBr)c2c(ccc1)cccc2
Calculated Properties
JChem
Acid pKa
13.015069
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.923272
LogD (pH = 7.4)
2.923271
Log P
2.923272
Molar Refractivity
65.1079
Polarizability
25.294357
Polar Surface Area
29.1
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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