Molecule

ID:51902

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c11-8(12)6-1-3-10-4-2-9-7(10)5-6/h1-5H,(H,11,12)
InChIKey
TUKDVVKJZVLVTD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccn2c(c1)ncc2
Isomeric Smiles
c12n(ccc(c1)C(=O)O)ccn2
Calculated Properties
JChem
Acid pKa
3.109305
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9125943
LogD (pH = 7.4)
-1.7440621
Log P
-0.8868154
Molar Refractivity
43.1926
Polarizability
15.656413
Polar Surface Area
54.6
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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