Molecule

ID:3240

General Information
Structure
Molecular Formula
C₁₂H₁₉N₂O₈P
Molecular Mass
350.261621
Exact Mass
350.08790221
Charge
0
InChI
InChI=1S/C12H19N2O8P/c1-6-11(16)9(4-14-10(7(2)15)12(17)18)8(3-13-6)5-22-23(19,20)21/h3,7,10,14-16H,4-5H2,1-2H3,(H,17,18)(H2,19,20,21)/t7-,10-/m1/s1
InChIKey
IZWQBQLGLAKRMN-GMSGAONNSA-N
Canonic Smiles
C[C@H]([C@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O)O
Isomeric Smiles
C[C@@H](O)[C@@H](NCc1c(O)c(C)ncc1COP(=O)(O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.0000198
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-6.106515
LogD (pH = 7.4)
-6.849029
Log P
-5.2512536
Molar Refractivity
77.9513
Polarizability
30.728542
Polar Surface Area
169.44
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.94
LOG S
-2.36
Solubility (Water)
1.52e+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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