Molecule

ID:132705

General Information
Structure
MolImage
Molecular Formula
C₈H₁₆NNaO₉P
Molecular Mass
324.177471
Exact Mass
324.04603701
Charge
0
InChI
InChI=1S/C8H16NO9P.Na/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16;/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16);
InChIKey
ODFFMCFQIMTMQR-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(OP(=O)(O)O)C(C(C1O)O)NC(=O)C.[Na]
Isomeric Smiles
CC(=O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)O.[Na]
Calculated Properties
JChem
Acid pKa
1.1819803
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-5.788243
LogD (pH = 7.4)
-6.885523
Log P
-3.3441405
Molar Refractivity
57.8976
Polarizability
24.003729
Polar Surface Area
165.78
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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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