Molecule

ID:90730

General Information
Structure
MolImage
Molecular Formula
C₃H₆N₄O₃
Molecular Mass
146.10474
Exact Mass
146.04399007
Charge
0
InChI
InChI=1S/C3H4N4O2.H2O/c4-3-5-1(2(8)9)6-7-3;/h(H,8,9)(H3,4,5,6,7);1H2
InChIKey
AGJCUQSNRFXRDU-UHFFFAOYSA-N
Canonic Smiles
Nc1nc([nH]n1)C(=O)O.O
Isomeric Smiles
[nH]1c(nc(n1)N)C(=O)O.O
Calculated Properties
JChem
Acid pKa
3.834367
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-2.1934505
LogD (pH = 7.4)
-3.7651803
Log P
-0.524102
Molar Refractivity
30.2993
Polarizability
10.006878
Polar Surface Area
104.89
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