Molecule

ID:1969

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉N₂O₈P
Molecular Mass
410.315121
Exact Mass
410.08790221
Charge
0
InChI
InChI=1S/C17H19N2O8P/c1-10-8-19(16(21)18-15(10)20)14-7-12-13(26-14)9-25-17(27-12,28(22,23)24)11-5-3-2-4-6-11/h2-6,8,12-14H,7,9H2,1H3,(H,18,20,21)(H2,22,23,24)/t12-,13-,14-,17-/m0/s1
InChIKey
WTZFKHNHHRPQOU-WSMBLCCSSA-N
Canonic Smiles
O=c1[nH]c(=O)n(cc1C)[C@@H]1C[C@H]2[C@@H](O1)CO[C@](O2)(c1ccccc1)P(=O)(O)O
Isomeric Smiles
c1cc(ccc1)[C@@]1(OC[C@@H]2O[C@H](n3c(=O)[nH]c(=O)c(c3)C)C[C@@H]2O1)P(=O)(O)O
Calculated Properties
JChem
Acid pKa
0.65369666
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
-1.3381306
LogD (pH = 7.4)
-1.6900318
Log P
0.9734069
Molar Refractivity
93.9335
Polarizability
37.10436
Polar Surface Area
134.63
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.25
LOG S
-1.97
Solubility (Water)
4.43e+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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