Molecule

ID:5072

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆K₃O₆PS
Molecular Mass
484.628301
Exact Mass
483.9316409
Charge
0
InChI
InChI=1S/C16H19O6PS.3K/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14;;;/h1-3,6-7,9-12,16H,4-5,8H2,(H2,17,18,19)(H,20,21,22);;;/q;3*+1/p-3/t16-;;;/m1.../s1
InChIKey
LBNUOQAEVSXSSE-UFRNLTNDSA-K
Canonic Smiles
[K]OS(=O)(=O)[C@@H](P(=O)(O[K])O[K])CCCc1ccc(cc1)c1ccccc1
Isomeric Smiles
c1ccccc1c1ccc(cc1)CCC[C@H](P(=O)(O[K])O[K])S(=O)(=O)O[K]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.0685
LogD (pH = 7.4)
5.0685
Log P
5.0685
Molar Refractivity
87.3635
Polarizability
44.791203
Polar Surface Area
78.9
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.89
LOG S
-2.53
Solubility (Water)
1.42e+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