Molecule

ID:102339

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂Na₃O₁₅P₃
Molecular Mass
550.086573
Exact Mass
549.91436043
Charge
0
InChI
InChI=1S/C9H15N2O15P3.3Na/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18;;;/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H,10,12,15)(H2,16,17,18);;;/q;3*+1/p-3
InChIKey
MMJGIWFJVDOPJF-UHFFFAOYSA-K
Canonic Smiles
OC1C(COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])OC(C1O)n1ccc(=O)[nH]c1=O.[Na+].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[Na+].OC1C(O)C(OC1COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])n1ccc(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
0.8952817
H Acceptors
12
H Donor
4
LogD (pH = 5.5)
-10.07489
LogD (pH = 7.4)
-10.80498
Log P
-3.382405
Molar Refractivity
81.8192
Polarizability
34.772614
Polar Surface Area
267.41
Rotatable Bonds
8
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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