Molecule

ID:3322

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₅O₇P
Molecular Mass
347.221221
Exact Mass
347.06308444
Charge
0
InChI
InChI=1S/C10H14N5O7P/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(22-8)4-21-23(18,19)20/h3,6-8H,2,4H2,1H3,(H,12,16,17)(H2,18,19,20)/t6-,7+,8-/m1/s1
InChIKey
OIFWQOKDSPDILA-GJMOJQLCSA-N
Canonic Smiles
[N-]=[N+]=N[C@@H]1C[C@@H](O[C@H]1COP(=O)(O)O)n1cc(C)c(=O)[nH]c1=O
Isomeric Smiles
Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
1.2287312
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
-2.9609718
LogD (pH = 7.4)
-4.06413
Log P
-0.4222752
Molar Refractivity
72.5774
Polarizability
28.27125
Polar Surface Area
154.83
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.04
LOG S
-2.09
Solubility (Water)
2.84e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation