Molecule

ID:107421

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O
Molecular Mass
175.18726
Exact Mass
175.07456192
Charge
0
InChI
InChI=1S/C9H9N3O/c10-8-6-9(13)12(11-8)7-4-2-1-3-5-7/h1-6,11H,10H2
InChIKey
PVKNQGWSRAGMNM-UHFFFAOYSA-N
Canonic Smiles
Nc1[nH]n(c(=O)c1)c1ccccc1
Isomeric Smiles
Nc1cc(=O)n([nH]1)c1ccccc1
Calculated Properties
JChem
Acid pKa
10.0695715
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.55343026
LogD (pH = 7.4)
0.5727292
Log P
0.5736057
Molar Refractivity
69.2519
Polarizability
18.350632
Polar Surface Area
58.36
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