Molecule

ID:131162

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₂O₈PS
Molecular Mass
340.246881
Exact Mass
340.01302302
Charge
0
InChI
InChI=1S/C9H13N2O8PS/c12-6-4(3-18-20(15,16)17)19-8(7(6)13)11-2-1-5(21)10-9(11)14/h1-2,4,6-8,12-13H,3H2,(H,10,14,21)(H2,15,16,17)
InChIKey
CKTAUHRBDDXUDJ-UHFFFAOYSA-N
Canonic Smiles
OC1C(O)C(OC1n1ccc(=S)[nH]c1=O)COP(=O)(O)O
Isomeric Smiles
c1cn(c(=O)[nH]c1=S)C1C(C(C(O1)COP(=O)(O)O)O)O
Calculated Properties
JChem
Acid pKa
1.225504
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-4.0921736
LogD (pH = 7.4)
-5.296827
Log P
-1.6489385
Molar Refractivity
71.4294
Polarizability
28.6289
Polar Surface Area
148.79
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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