Molecule
ID:20620
General Information
Molecular Formula
C₁₂H₉BrClNO
Molecular Mass
298.56296
Exact Mass
296.95560359
Charge
0
InChI
InChI=1S/C12H9BrClNO/c13-8-1-6-12(11(15)7-8)16-10-4-2-9(14)3-5-10/h1-7H,15H2
InChIKey
FCICNYOGHRMGIL-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)Oc1ccc(cc1N)Br
Isomeric Smiles
c1(c(cc(cc1)Br)N)Oc1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
19.978361
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.0171876
LogD (pH = 7.4)
4.0174017
Log P
4.0174046
Molar Refractivity
69.4268
Polarizability
26.447195
Polar Surface Area
35.25
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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