Molecule

ID:57959

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀BrNO₂
Molecular Mass
280.1173
Exact Mass
278.98949057
Charge
0
InChI
InChI=1S/C12H10BrNO2/c1-16-11-9(12(14)15)6-7-4-2-3-5-8(7)10(11)13/h2-6H,1H3,(H2,14,15)
InChIKey
DMPPWKIGDYTFHB-UHFFFAOYSA-N
Canonic Smiles
COc1c(cc2c(c1Br)cccc2)C(=O)N
Isomeric Smiles
c1c(c(c(c2c1cccc2)Br)OC)C(=O)N
Calculated Properties
JChem
Acid pKa
13.379881
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4244442
LogD (pH = 7.4)
2.4244447
Log P
2.4244442
Molar Refractivity
65.6726
Polarizability
25.918272
Polar Surface Area
52.32
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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