Molecule

ID:25536

General Information
Structure
MolImage
Molecular Formula
C₁₆H₉BrClNO₂
Molecular Mass
362.60516
Exact Mass
360.95051821
Charge
0
InChI
InChI=1S/C16H9BrClNO2/c17-10-6-4-9(5-7-10)14-8-12(16(20)21)11-2-1-3-13(18)15(11)19-14/h1-8H,(H,20,21)
InChIKey
QPFWTXKBKGTIOT-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1cc(C(=O)O)c2c(n1)c(Cl)ccc2
Isomeric Smiles
n1c2c(c(cc1c1ccc(cc1)Br)C(=O)O)cccc2Cl
Calculated Properties
JChem
Acid pKa
3.5623343
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2624042
LogD (pH = 7.4)
1.8384464
Log P
5.1943564
Molar Refractivity
84.4273
Polarizability
34.791386
Polar Surface Area
50.19
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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