Molecule

ID:4314

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₂N₄O₈P₂
Molecular Mass
436.294002
Exact Mass
436.09128694
Charge
0
InChI
InChI=1S/C14H19N4O.H4O7P2/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15;1-8(2,3)7-9(4,5)6/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17);(H2,1,2,3)(H2,4,5,6)/q+1;/p-1
InChIKey
AKUFQPWTGWGRNF-UHFFFAOYSA-M
Canonic Smiles
[O-]P(=O)(OP(=O)(O)O)O.OCCc1ccc[n+](c1C)Cc1cnc(nc1N)C
Isomeric Smiles
Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1.P(=O)([O-])(OP(=O)(O)O)O
Calculated Properties
JChem
Acid pKa
15.715633
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-4.182094
LogD (pH = 7.4)
-3.8700838
Log P
-3.8641462
Molar Refractivity
77.3836
Polarizability
28.125206
Polar Surface Area
75.91
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.22
LOG S
-2.87
Solubility (Water)
6.11e-01 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