Molecule

ID:72674

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀NNaO₇P₂
Molecular Mass
305.094092
Exact Mass
304.98301921
Charge
0
InChI
InChI=1S/C7H11NO7P2.Na/c9-7(16(10,11)12,17(13,14)15)4-6-2-1-3-8-5-6;/h1-3,5,9H,4H2,(H2,10,11,12)(H2,13,14,15);/q;+1/p-1
InChIKey
DRFDPXKCEWYIAW-UHFFFAOYSA-M
Canonic Smiles
[Na]OP(=O)(C(P(=O)(O)O)(Cc1cccnc1)O)O
Isomeric Smiles
c1cncc(c1)CC(P(=O)(O)O[Na])(O)P(=O)(O)O
Calculated Properties
JChem
Acid pKa
0.92520416
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-5.7265506
LogD (pH = 7.4)
-5.952672
Log P
-2.634825
Molar Refractivity
55.9103
Polarizability
24.467617
Polar Surface Area
137.18
Rotatable Bonds
5
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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