Molecule

ID:4769

General Information
Structure
Molecular Formula
C₁₄H₁₈NO₆P
Molecular Mass
327.269581
Exact Mass
327.08717393
Charge
0
InChI
InChI=1S/C14H18NO6P/c1-9-3-2-4-11-10(9)5-6-15(11)14-7-12(16)13(21-14)8-20-22(17,18)19/h2-6,12-14,16H,7-8H2,1H3,(H2,17,18,19)/t12-,13+,14+/m0/s1
InChIKey
UXXYPWCUINVUHL-BFHYXJOUSA-N
Canonic Smiles
O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1ccc2c1cccc2C
Isomeric Smiles
OP(=O)(O)OC[C@@H]1[C@@H](O)C[C@@H](O1)n1c2cccc(C)c2cc1
Calculated Properties
JChem
Acid pKa
1.2319686
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.63793087
LogD (pH = 7.4)
-1.721605
Log P
1.8025501
Molar Refractivity
78.1442
Polarizability
32.015675
Polar Surface Area
101.15
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.69
LOG S
-2.45
Solubility (Water)
1.15e+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