Molecule

ID:27055

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrClNO
Molecular Mass
248.50428
Exact Mass
246.93995353
Charge
0
InChI
InChI=1S/C8H7BrClNO/c9-6-2-1-3-7(4-6)11-8(12)5-10/h1-4H,5H2,(H,11,12)
InChIKey
IVMANMCCQZCARP-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1cccc(c1)Br
Isomeric Smiles
C(=O)(Nc1cc(Br)ccc1)CCl
Calculated Properties
JChem
Acid pKa
13.249216
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5170527
LogD (pH = 7.4)
2.517052
Log P
2.5170527
Molar Refractivity
53.297
Polarizability
19.972864
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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