Molecule

ID:103793

General Information
Structure
MolImage
Molecular Formula
C₂₃H₃₂N₃Na₂O₁₀P
Molecular Mass
587.467581
Exact Mass
587.16206943
Charge
0
InChI
InChI=1S/C23H34N3O10P.2Na/c1-11(2)8-16(26-37(33,34)36-23-20(29)19(28)18(27)12(3)35-23)21(30)25-17(22(31)32)9-13-10-24-15-7-5-4-6-14(13)15;;/h4-7,10-12,16-20,23-24,27-29H,8-9H2,1-3H3,(H,25,30)(H,31,32)(H2,26,33,34);;/q;2*+1/p-2
InChIKey
OQKHVXFOYFBMDJ-UHFFFAOYSA-L
Canonic Smiles
CC(CC(C(=O)NC(C(=O)[O-])Cc1c[nH]c2c1cccc2)NP(=O)(OC1OC(C)C(C(C1O)O)O)[O-])C.[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].CC(C)CC(NP(=O)([O-])OC1OC(C)C(O)C(O)C1O)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)[O-]
Calculated Properties
JChem
Acid pKa
2.48479
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-3.6547024
LogD (pH = 7.4)
-5.3870897
Log P
0.15903191
Molar Refractivity
138.6551
Polarizability
52.22761
Polar Surface Area
216.33
Rotatable Bonds
11
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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