Molecule

ID:26973

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrClN₂O
Molecular Mass
249.49234
Exact Mass
247.9352025
Charge
0
InChI
InChI=1S/C7H6BrClN2O/c8-5-1-2-6(10-4-5)11-7(12)3-9/h1-2,4H,3H2,(H,10,11,12)
InChIKey
OVIDBGFJVRQUPX-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1ccc(cn1)Br
Isomeric Smiles
N(c1ncc(Br)cc1)C(=O)CCl
Calculated Properties
JChem
Acid pKa
11.814529
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8935902
LogD (pH = 7.4)
1.8938187
Log P
1.8938377
Molar Refractivity
51.4536
Polarizability
19.188362
Polar Surface Area
41.99
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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