Molecule

ID:45004

General Information
Structure
MolImage
Molecular Formula
C₈H₉N₃O
Molecular Mass
163.17656
Exact Mass
163.07456192
Charge
0
InChI
InChI=1S/C8H9N3O/c1-11-5-10-7-3-6(12-2)4-9-8(7)11/h3-5H,1-2H3
InChIKey
ORZZNLBBYXYCMH-UHFFFAOYSA-N
Canonic Smiles
COc1cnc2c(c1)ncn2C
Isomeric Smiles
c1(cnc2c(c1)ncn2C)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.4749172
LogD (pH = 7.4)
0.47529364
Log P
0.47529843
Molar Refractivity
44.1241
Polarizability
17.369852
Polar Surface Area
39.94
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