Molecule

ID:70591

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₃O₈P
Molecular Mass
323.196521
Exact Mass
323.05185105
Charge
0
InChI
InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKey
IERHLVCPSMICTF-XVFCMESISA-N
Canonic Smiles
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1ccc(nc1=O)N)COP(=O)(O)O
Isomeric Smiles
P(=O)(O)(O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(=O)nc(cc1)N
Calculated Properties
JChem
Acid pKa
1.247557
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-5.362577
LogD (pH = 7.4)
-6.4509172
Log P
-3.1532001
Molar Refractivity
65.4177
Polarizability
26.073345
Polar Surface Area
175.14
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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