Molecule

ID:28172

General Information
Structure
MolImage
Molecular Formula
C₇H₄N₂O₃
Molecular Mass
164.11826
Exact Mass
164.022192
Charge
0
InChI
InChI=1S/C7H4N2O3/c10-7(11)4-1-2-5-6(3-4)9-12-8-5/h1-3H,(H,10,11)
InChIKey
WZUFYJFTOVGJJT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)non2
Isomeric Smiles
c12c(non2)ccc(c1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7465923
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7729487
LogD (pH = 7.4)
-2.3052504
Log P
0.9808514
Molar Refractivity
39.391
Polarizability
15.358046
Polar Surface Area
76.22
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