Molecule

ID:65426

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrNO₂
Molecular Mass
242.06932
Exact Mass
240.9738405
Charge
0
InChI
InChI=1S/C9H8BrNO2/c1-4-2-5-3-11-9(13)6(5)7(10)8(4)12/h2,12H,3H2,1H3,(H,11,13)
InChIKey
FRSIBNMXFNLVIK-UHFFFAOYSA-N
Canonic Smiles
O=C1NCc2c1c(Br)c(c(c2)C)O
Isomeric Smiles
c12c(c(c(cc1CNC2=O)C)O)Br
Calculated Properties
JChem
Acid pKa
7.826528
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.7753696
LogD (pH = 7.4)
1.6403865
Log P
1.7773982
Molar Refractivity
53.2326
Polarizability
19.596544
Polar Surface Area
49.33
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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