Molecule

ID:3211

General Information
Structure
Molecular Formula
C₁₂H₁₈NO₉P
Molecular Mass
351.246381
Exact Mass
351.07191779
Charge
0
InChI
InChI=1S/C12H18NO9P/c14-9(11(16)10(15)6-22-23(19,20)21)5-13-8-4-2-1-3-7(8)12(17)18/h1-4,9-11,13-16H,5-6H2,(H,17,18)(H2,19,20,21)/t9-,10+,11+/m0/s1
InChIKey
AULMJMUNCOBRHC-HBNTYKKESA-N
Canonic Smiles
O[C@H]([C@H]([C@@H](COP(=O)(O)O)O)O)CNc1ccccc1C(=O)O
Isomeric Smiles
O[C@@H](CNc1ccccc1C(=O)O)[C@@H](O)[C@H](O)COP(=O)(O)O
Calculated Properties
JChem
Acid pKa
1.7495546
H Acceptors
9
H Donor
7
LogD (pH = 5.5)
-4.280466
LogD (pH = 7.4)
-6.9468703
Log P
-1.5581508
Molar Refractivity
78.5607
Polarizability
30.157927
Polar Surface Area
176.78
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.16
LOG S
-2.19
Solubility (Water)
2.29e+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