Molecule

ID:134414

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₃NaO₁₀P
Molecular Mass
466.291751
Exact Mass
466.0627497
Charge
0
InChI
InChI=1S/C16H18N3O10P.Na/c1-9-7-18(16(22)17-15(9)21)14-6-12(20)13(28-14)8-27-30(25,26)29-11-4-2-10(3-5-11)19(23)24;/h2-5,7,12-14,20H,6,8H2,1H3,(H,25,26)(H,17,21,22);
InChIKey
GMEXTFWMUAYKJA-UHFFFAOYSA-N
Canonic Smiles
OC1CC(OC1COP(=O)(Oc1ccc(cc1)[N+](=O)[O-])O)n1cc(C)c(=O)[nH]c1=O.[Na]
Isomeric Smiles
Cc1cn(c(=O)[nH]c1=O)C1CC(C(O1)COP(=O)(O)Oc1ccc(cc1)[N+](=O)[O-])O.[Na]
Calculated Properties
JChem
Acid pKa
1.3689902
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
-1.6355871
LogD (pH = 7.4)
-1.6441994
Log P
0.73328376
Molar Refractivity
97.8695
Polarizability
38.210983
Polar Surface Area
180.45
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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