Molecule

ID:20593

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉BrClNO
Molecular Mass
298.56296
Exact Mass
296.95560359
Charge
0
InChI
InChI=1S/C12H9BrClNO/c13-8-5-6-12(10(15)7-8)16-11-4-2-1-3-9(11)14/h1-7H,15H2
InChIKey
VKWNPPBWLTYSFW-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)N)Oc1ccccc1Cl
Isomeric Smiles
O(c1c(cc(cc1)Br)N)c1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
19.944466
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.0172
LogD (pH = 7.4)
4.0174017
Log P
4.0174046
Molar Refractivity
69.4268
Polarizability
26.472805
Polar Surface Area
35.25
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
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Molecule Details
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References
Bioactivity
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