Molecule

ID:134233

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₃NaO₇P
Molecular Mass
330.186891
Exact Mass
330.04670571
Charge
0
InChI
InChI=1S/C9H14N3O7P.Na/c10-7-1-2-12(9(14)11-7)8-3-5(6(4-13)18-8)19-20(15,16)17;/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17);
InChIKey
GGZIBCGDGWHGCR-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(CC1OP(=O)(O)O)n1ccc(nc1=O)N.[Na]
Isomeric Smiles
c1cn(c(=O)nc1N)C1CC(C(O1)CO)OP(=O)(O)O.[Na]
Calculated Properties
JChem
Acid pKa
1.1573411
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-4.485237
LogD (pH = 7.4)
-5.6634254
Log P
-2.3395295
Molar Refractivity
63.907
Polarizability
25.347824
Polar Surface Area
154.91
Rotatable Bonds
4
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