Molecule

ID:57170

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrClO
Molecular Mass
245.50034
Exact Mass
243.92905449
Charge
0
InChI
InChI=1S/C9H6BrClO/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6H/b6-5+
InChIKey
ZJYOGIMOIFDSAW-AATRIKPKSA-N
Canonic Smiles
ClC(=O)/C=C/c1ccccc1Br
Isomeric Smiles
c1(ccccc1/C=C/C(=O)Cl)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.4381685
LogD (pH = 7.4)
3.4381685
Log P
3.4381685
Molar Refractivity
54.5412
Polarizability
20.461742
Polar Surface Area
17.07
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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