Molecule

ID:67897

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrNO
Molecular Mass
200.03264
Exact Mass
198.96327582
Charge
0
InChI
InChI=1S/C7H6BrNO/c1-5(10)7-3-2-6(8)4-9-7/h2-4H,1H3
InChIKey
IDZRAUUUHXQGKC-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1)C(=O)C
Isomeric Smiles
c1(ccc(cn1)Br)C(=O)C
Calculated Properties
JChem
Acid pKa
14.952078
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.4678106
LogD (pH = 7.4)
1.4678236
Log P
1.4678239
Molar Refractivity
41.5547
Polarizability
16.061073
Polar Surface Area
29.96
Rotatable Bonds
1
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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