Molecule

ID:2674

General Information
Structure
MolImage
Molecular Formula
C₅H₁₅N₄O₆PS
Molecular Mass
290.234561
Exact Mass
290.04499185
Charge
0
InChI
InChI=1S/C5H15N4O6PS/c6-4(5(10)11)2-1-3-8-16(7,12)9-17(13,14)15/h4H,1-3,6H2,(H,10,11)(H,13,14,15)(H4,7,8,9,12)/t4-,16-/m0/s1
InChIKey
MDGVOXPIIICZEK-LQMFNZFOSA-N
Canonic Smiles
OC(=O)[C@H](CCCN[P@](=O)(NS(=O)(=O)O)N)N
Isomeric Smiles
N[C@@H](CCCN[P@@](=O)(N)NS(=O)(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
-1.0492858
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-7.7543626
LogD (pH = 7.4)
-7.488652
Log P
-4.500907
Molar Refractivity
57.8507
Polarizability
24.645884
Polar Surface Area
184.84
Rotatable Bonds
7
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.79
LOG S
-1.72
Solubility (Water)
5.55e+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