Molecule

ID:35687

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrClNO
Molecular Mass
262.53086
Exact Mass
260.95560359
Charge
0
InChI
InChI=1S/C9H9BrClNO/c1-6(10)9(13)12-8-5-3-2-4-7(8)11/h2-6H,1H3,(H,12,13)
InChIKey
ZFCIPVPEDGFBPL-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Br)C)Nc1ccccc1Cl
Isomeric Smiles
C(=O)(Nc1c(Cl)cccc1)C(Br)C
Calculated Properties
JChem
Acid pKa
12.248832
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.106604
LogD (pH = 7.4)
3.1065984
Log P
3.106604
Molar Refractivity
57.9564
Polarizability
21.744925
Polar Surface Area
29.1
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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