Molecule

ID:54321

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₃O
Molecular Mass
137.13928
Exact Mass
137.05891186
Charge
0
InChI
InChI=1S/C6H7N3O/c7-6(9-10)5-3-1-2-4-8-5/h1-4,10H,(H2,7,9)
InChIKey
XKXCGXSHUNVFCT-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1ccccn1)\N
Isomeric Smiles
c1(ccccn1)/C(=N/O)/N
Calculated Properties
JChem
Acid pKa
10.276196
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.05783068
LogD (pH = 7.4)
0.05802423
Log P
0.058710463
Molar Refractivity
36.5513
Polarizability
13.832594
Polar Surface Area
71.5
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