Molecule

ID:6254

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₂O₇PS
Molecular Mass
338.274061
Exact Mass
338.03375846
Charge
0
InChI
InChI=1S/C10H15N2O7PS/c1-5-3-12(10(14)11-9(5)13)8-2-7(21)6(19-8)4-18-20(15,16)17/h3,6-8,21H,2,4H2,1H3,(H,11,13,14)(H2,15,16,17)/t6-,7+,8-/m1/s1
InChIKey
BORVFKJZAOEGOO-GJMOJQLCSA-N
Canonic Smiles
S[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cc(C)c(=O)[nH]c1=O
Isomeric Smiles
P(=O)(O)(O)OC[C@H]1O[C@H](C[C@@H]1S)n1c(=O)[nH]c(=O)c(C)c1
Calculated Properties
JChem
Acid pKa
1.2767433
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-2.6065724
LogD (pH = 7.4)
-3.6608977
Log P
-0.17298192
Molar Refractivity
72.4397
Polarizability
28.891382
Polar Surface Area
125.4
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.66
LOG S
-2.43
Solubility (Water)
1.25e+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
Molecule Details
References
Bioactivity
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