Molecule

ID:128161

General Information
Structure
MolImage
Molecular Formula
C₈H₅N₅O
Molecular Mass
187.1582
Exact Mass
187.04940981
Charge
0
InChI
InChI=1S/C8H5N5O/c14-7-5-6(11-4-10-5)12-8-9-2-1-3-13(7)8/h1-4H,(H,10,11)
InChIKey
ZREGNVKUSNORFO-UHFFFAOYSA-N
Canonic Smiles
O=c1c2[nH]cnc2nc2n1cccn2
Isomeric Smiles
c1cn2c(=O)c3c(nc[nH]3)nc2nc1
Calculated Properties
JChem
Acid pKa
10.096015
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.41978827
LogD (pH = 7.4)
-0.4204933
Log P
-0.4197063
Molar Refractivity
50.0389
Polarizability
17.183456
Polar Surface Area
73.71
Rotatable Bonds
0
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