Molecule

ID:2497

General Information
Structure
Molecular Formula
C₁₀H₁₅N₂O₈P
Molecular Mass
322.208461
Exact Mass
322.05660208
Charge
0
InChI
InChI=1S/C10H15N2O8P/c1-6-10(15)8(3-12-19-5-9(13)14)7(2-11-6)4-20-21(16,17)18/h2,12,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)
InChIKey
QYKRUCBLHROXCK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CONCc1c(cnc(c1O)C)COP(=O)(O)O
Isomeric Smiles
Cc1ncc(COP(=O)(O)O)c(CNOCC(=O)O)c1O
Calculated Properties
JChem
Acid pKa
1.7100936
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-5.476935
LogD (pH = 7.4)
-7.795754
Log P
-3.7153478
Molar Refractivity
79.46
Polarizability
27.188957
Polar Surface Area
158.44
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.11
LOG S
-2.23
Solubility (Water)
1.91e+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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