Molecule

ID:121404

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
OC(P(=O)(O)O)(P(=O)(O)[O-])Cc1cccnc1.[Na+]
Isomeric Smiles
C(P(=O)([O-])O)(P(=O)(O)O)(Cc1cnccc1)O.[Na+]
Calculated Properties
JChem
Acid pKa
0.6802531
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-6.356187
LogD (pH = 7.4)
-6.7243114
Log P
-3.3238657
Molar Refractivity
56.003
Polarizability
22.462719
Polar Surface Area
151.01
Rotatable Bonds
4
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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