Molecule

ID:34367

General Information
Structure
Loading...
Molecular Formula
C₆H₆N₂O₃
Molecular Mass
154.12344
Exact Mass
154.03784206
Charge
0
InChI
InChI=1S/C6H6N2O3/c9-5(10)4-8-3-1-2-7-6(8)11/h1-3H,4H2,(H,9,10)
InChIKey
KBXHYBZGGLURJU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cccnc1=O
Isomeric Smiles
c1cn(c(=O)nc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.5295181
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.9080284
LogD (pH = 7.4)
-4.311106
Log P
-0.9447471
Molar Refractivity
36.0601
Polarizability
13.418496
Polar Surface Area
69.97
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...