Molecule

ID:3856

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₂O₉P
Molecular Mass
338.207861
Exact Mass
338.0515167
Charge
0
InChI
InChI=1S/C10H15N2O9P/c1-4-2-12(10(16)11-8(4)15)9-7(14)6(13)5(21-9)3-20-22(17,18)19/h2,5-7,9,13-14H,3H2,1H3,(H,11,15,16)(H2,17,18,19)/t5-,6-,7+,9+/m0/s1
InChIKey
IGWHDMPTQKSDTL-XZMZPDFPSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1cc(C)c(=O)[nH]c1=O)COP(=O)(O)O
Isomeric Smiles
Cc1cn([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
1.2255027
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-4.5847974
LogD (pH = 7.4)
-5.674283
Log P
-2.1432576
Molar Refractivity
67.7956
Polarizability
27.293175
Polar Surface Area
165.86
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.67
LOG S
-1.58
Solubility (Water)
8.91e+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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