Molecule

ID:43644

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrNO
Molecular Mass
200.03264
Exact Mass
198.96327582
Charge
0
InChI
InChI=1S/C7H6BrNO/c1-5(10)6-3-2-4-7(8)9-6/h2-4H,1H3
InChIKey
RUJTWTUYVOEEFW-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(n1)C(=O)C
Isomeric Smiles
n1c(C(=O)C)cccc1Br
Calculated Properties
JChem
Acid pKa
14.876002
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6733457
LogD (pH = 7.4)
1.6733458
Log P
1.6733459
Molar Refractivity
42.3969
Polarizability
16.109203
Polar Surface Area
29.96
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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