Molecule

ID:1467

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₄O₈P
Molecular Mass
324.184581
Exact Mass
324.04710003
Charge
0
InChI
InChI=1S/C8H13N4O8P/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(20-8)1-19-21(16,17)18/h2-5,8,13-14H,1H2,(H2,9,15)(H2,16,17,18)/t3-,4-,5+,8+/m0/s1
InChIKey
SDWIOXKHTFOULX-PDNLFSCWSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1cnc(n1)C(=O)N)COP(=O)(O)O
Isomeric Smiles
NC(=O)c1nn(cn1)[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
1.2262629
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-5.2905555
LogD (pH = 7.4)
-6.3745537
Log P
-2.9186945
Molar Refractivity
75.4473
Polarizability
25.126596
Polar Surface Area
190.25
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.67
LOG S
-1.99
Solubility (Water)
3.34e+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