Molecule

ID:16245

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₃O
Molecular Mass
137.13928
Exact Mass
137.05891186
Charge
0
InChI
InChI=1S/C6H7N3O/c7-5-3-4(6(8)10)1-2-9-5/h1-3H,(H2,7,9)(H2,8,10)
InChIKey
AGSDASDGMNDAIE-UHFFFAOYSA-N
Canonic Smiles
Nc1nccc(c1)C(=O)N
Isomeric Smiles
c1cnc(cc1C(=O)N)N
Calculated Properties
JChem
Acid pKa
13.898751
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.7721947
LogD (pH = 7.4)
-0.63042593
Log P
-0.6282547
Molar Refractivity
37.9934
Polarizability
13.436908
Polar Surface Area
82.0
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