Molecule

ID:3787

General Information
Structure
MolImage
Molecular Formula
C₈H₈N₄O₂
Molecular Mass
192.17472
Exact Mass
192.06472552
Charge
0
InChI
InChI=1S/C8H8N4O2/c9-3-1-4-6(5(10)2-3)8(14)12-11-7(4)13/h1-2H,9-10H2,(H,11,13)(H,12,14)
InChIKey
BAOICLZZDLLDRL-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(N)c2c(c1)c(=O)[nH][nH]c2=O
Isomeric Smiles
Nc1cc(N)c2c(=O)[nH][nH]c(=O)c2c1
Calculated Properties
JChem
Acid pKa
13.948688
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-0.8933415
LogD (pH = 7.4)
-0.8924974
Log P
-0.8924866
Molar Refractivity
52.0156
Polarizability
17.659428
Polar Surface Area
110.24
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.39
LOG S
-1.68
Solubility (Water)
4.04e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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