Molecule

ID:45005

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O
Molecular Mass
175.18726
Exact Mass
175.07456192
Charge
0
InChI
InChI=1S/C9H9N3O/c1-6(13)7-3-8-9(10-4-7)12(2)5-11-8/h3-5H,1-2H3
InChIKey
ZXPWMGARFLKJSQ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cnc2c(c1)ncn2C
Isomeric Smiles
c1(cnc2c(c1)ncn2C)C(=O)C
Calculated Properties
JChem
Acid pKa
15.862271
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.19016273
LogD (pH = 7.4)
0.19061148
Log P
0.19061722
Molar Refractivity
48.0637
Polarizability
18.591908
Polar Surface Area
47.78
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