Molecule

ID:131627

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₂NaO₉P
Molecular Mass
344.147231
Exact Mass
344.00216082
Charge
0
InChI
InChI=1S/C9H11N2O9P.Na/c12-3-6(5-19-21(16,17)18)20-8(4-13)11-2-1-7(14)10-9(11)15;/h1-4,6,8H,5H2,(H,10,14,15)(H2,16,17,18);/q;+1/p-1
InChIKey
VWIBBYKQTGTASG-UHFFFAOYSA-M
Canonic Smiles
O=CC(n1ccc(=O)[nH]c1=O)OC(COP(=O)(O)[O-])C=O.[Na+]
Isomeric Smiles
c1cn(c(=O)[nH]c1=O)C(C=O)OC(COP(=O)(O)[O-])C=O.[Na+]
Calculated Properties
JChem
Acid pKa
1.1299853
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
-4.6984806
LogD (pH = 7.4)
-5.855788
Log P
-2.2402058
Molar Refractivity
62.9228
Polarizability
25.02635
Polar Surface Area
162.37
Rotatable Bonds
8
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
暂无数据
点击上传数据
References
Bioactivity
Navigation