Molecule

ID:64466

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₂
Molecular Mass
162.14544
Exact Mass
162.04292744
Charge
0
InChI
InChI=1S/C8H6N2O2/c11-8(12)5-2-1-3-7-6(5)4-9-10-7/h1-4H,(H,9,10)(H,11,12)
InChIKey
KGKZHHIUOZGUNP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc2c1cn[nH]2
Isomeric Smiles
c12c(C(=O)O)cccc1[nH]nc2
Calculated Properties
JChem
Acid pKa
3.5560074
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.98421246
LogD (pH = 7.4)
-2.4041057
Log P
0.9538906
Molar Refractivity
43.3293
Polarizability
16.970716
Polar Surface Area
65.98
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation