Molecule

ID:66785

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrNO₂
Molecular Mass
240.05344
Exact Mass
238.95819044
Charge
0
InChI
InChI=1S/C9H6BrNO2/c10-6-3-1-2-5-4-7(9(12)13)11-8(5)6/h1-4,11H,(H,12,13)
InChIKey
ZKGMXVLKFBRKNN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2c([nH]1)c(Br)ccc2
Isomeric Smiles
[nH]1c(cc2cccc(c12)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5985787
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.5216164
LogD (pH = 7.4)
-0.92517185
Log P
2.4183445
Molar Refractivity
51.901
Polarizability
20.669247
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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