Molecule

ID:65084

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrN₂O₂
Molecular Mass
241.0415
Exact Mass
239.95343941
Charge
0
InChI
InChI=1S/C8H5BrN2O2/c9-4-1-2-5-6(3-4)10-11-7(5)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey
QDQJIDDXPACPKY-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)[nH]nc2C(=O)O
Isomeric Smiles
c1c(cc2[nH]nc(c2c1)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.1204515
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.24333952
LogD (pH = 7.4)
-1.3499348
Log P
2.1084936
Molar Refractivity
50.5801
Polarizability
19.8572
Polar Surface Area
65.98
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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