Molecule

ID:6045

General Information
Structure
Molecular Formula
C₁₀H₁₅N₂O₇PS
Molecular Mass
338.274061
Exact Mass
338.03375846
Charge
0
InChI
InChI=1S/C10H15N2O7PS/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(19-8)4-18-20(16,17)21/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,21)/t6-,7+,8+/m0/s1
InChIKey
OJRKJKYGUAALCJ-XLPZGREQSA-N
Canonic Smiles
O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O)n1cc(C)c(=O)[nH]c1=O
Isomeric Smiles
P(=S)(O)(O)OC[C@H]1O[C@H](C[C@@H]1O)n1c(=O)[nH]c(=O)c(C)c1
Calculated Properties
JChem
Acid pKa
1.8248988
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-2.777666
LogD (pH = 7.4)
-3.8785615
Log P
-0.35275003
Molar Refractivity
74.2758
Polarizability
29.761734
Polar Surface Area
128.56
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.58
LOG S
-2.05
Solubility (Water)
3.01e+00 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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