Molecule

ID:2689

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₂O₆PS₂
Molecular Mass
354.339661
Exact Mass
354.01091484
Charge
0
InChI
InChI=1S/C10H15N2O6PS2/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(18-8)4-17-19(16,20)21/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,20,21)/t6-,7+,8-/m1/s1
InChIKey
KMPXQZWMYQHTNT-GJMOJQLCSA-N
Canonic Smiles
O[C@@H]1C[C@@H](O[C@H]1COP(=O)(S)S)n1cc(C)c(=O)[nH]c1=O
Isomeric Smiles
Cc1cn([C@H]2C[C@@H](O)[C@H](COP(=O)(S)S)O2)c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
0.8732936
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-2.8273292
LogD (pH = 7.4)
-2.8384728
Log P
0.24854241
Molar Refractivity
74.2673
Polarizability
31.66677
Polar Surface Area
105.17
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.66
LOG S
-2.83
Solubility (Water)
5.28e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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