Molecule

ID:3287

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀NO₇P
Molecular Mass
263.141261
Exact Mass
263.0194883
Charge
0
InChI
InChI=1S/C8H10NO7P/c1-5-8(11)7(3-10)6(2-9(5)12)4-16-17(13,14)15/h2-3,11H,4H2,1H3,(H2,13,14,15)
InChIKey
BBWRYPTUKZTWFD-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(COP(=O)(O)O)c[n+](c(c1O)C)[O-]
Isomeric Smiles
Cc1c(O)c(C=O)c(COP(=O)(O)O)c[n+]1[O-]
Calculated Properties
JChem
Acid pKa
1.6595125
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-3.0139494
LogD (pH = 7.4)
-4.0349717
Log P
-0.7509796
Molar Refractivity
58.9625
Polarizability
21.307953
Polar Surface Area
129.52
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.25
LOG S
-2.0
Solubility (Water)
2.66e+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