Molecule

ID:20607

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉BrClNO
Molecular Mass
298.56296
Exact Mass
296.95560359
Charge
0
InChI
InChI=1S/C12H9BrClNO/c13-8-4-5-12(11(15)6-8)16-10-3-1-2-9(14)7-10/h1-7H,15H2
InChIKey
ICWMHSIRQZRTEJ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)N)Oc1cccc(c1)Cl
Isomeric Smiles
c1(c(cc(cc1)Br)N)Oc1cc(Cl)ccc1
Calculated Properties
JChem
Acid pKa
19.975246
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.017189
LogD (pH = 7.4)
4.0174017
Log P
4.0174046
Molar Refractivity
69.4268
Polarizability
26.454868
Polar Surface Area
35.25
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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