Molecule

ID:1762

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆N₃O₈P
Molecular Mass
337.223101
Exact Mass
337.06750112
Charge
0
InChI
InChI=1S/C10H16N3O8P/c1-4-2-13(10(16)12-8(4)11)9-7(15)6(14)5(21-9)3-20-22(17,18)19/h2,5-7,9,14-15H,3H2,1H3,(H2,11,12,16)(H2,17,18,19)/t5-,6-,7+,9+/m0/s1
InChIKey
NJQONZSFUKNYOY-XZMZPDFPSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1cc(C)c(nc1=O)N)COP(=O)(O)O
Isomeric Smiles
Cc1cn([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)nc1N
Calculated Properties
JChem
Acid pKa
1.502519
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-4.966522
LogD (pH = 7.4)
-6.0553603
Log P
-3.082194
Molar Refractivity
69.7748
Polarizability
27.863186
Polar Surface Area
175.14
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.81
LOG S
-1.34
Solubility (Water)
1.53e+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