Molecule

ID:87183

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrNO₂
Molecular Mass
240.05344
Exact Mass
238.95819044
Charge
0
InChI
InChI=1S/C9H6BrNO2/c1-4-2-3-5(10)6-7(4)11-9(13)8(6)12/h2-3H,1H3,(H,11,12,13)
InChIKey
VYPAAYCDBZXFOI-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2c(C1=O)c(Br)ccc2C
Isomeric Smiles
Brc1c2c(c(cc1)C)NC(=O)C2=O
Calculated Properties
JChem
Acid pKa
8.875869
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.883544
LogD (pH = 7.4)
2.8701594
Log P
2.8837175
Molar Refractivity
53.139
Polarizability
19.240387
Polar Surface Area
46.17
Rotatable Bonds
0
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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