Molecule

ID:100989

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c9-5-3-1-2-4-6(5)8(12)10-7(4)11/h1-3H,9H2,(H,10,11,12)
InChIKey
GQBONCZDJQXPLV-UHFFFAOYSA-N
Canonic Smiles
O=C1NC(=O)c2c1c(N)ccc2
Isomeric Smiles
C1(=O)NC(=O)c2c1c(N)ccc2
Calculated Properties
JChem
Acid pKa
8.335759
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.5137832
LogD (pH = 7.4)
0.46739265
Log P
0.5144971
Molar Refractivity
44.0152
Polarizability
15.328171
Polar Surface Area
72.19
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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