Molecule

ID:66840

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrNO₂
Molecular Mass
240.05344
Exact Mass
238.95819044
Charge
0
InChI
InChI=1S/C9H6BrNO2/c10-5-1-2-6-7(9(12)13)4-11-8(6)3-5/h1-4,11H,(H,12,13)
InChIKey
INNZWYJJSSRJET-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)[nH]cc2C(=O)O
Isomeric Smiles
[nH]1cc(c2ccc(cc12)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.51993
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.5258373
LogD (pH = 7.4)
-0.87099373
Log P
2.4983432
Molar Refractivity
52.0235
Polarizability
20.66165
Polar Surface Area
53.09
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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