Molecule

ID:136281

General Information
Structure
Loading...
Molecular Formula
C₂₀H₂₁Cl₃O₂PReS
Molecular Mass
648.984301
Exact Mass
647.96229858
Charge
0
InChI
InChI=1S/C18H15OP.C2H6S.3ClH.O.Re/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-2;;;;;/h1-15H;1-2H3;3*1H;;/q;;;;;;+3/p-3
InChIKey
GIBDGLAUIKUJJX-UHFFFAOYSA-K
Canonic Smiles
O=P(c1ccccc1)(c1ccccc1)c1ccccc1.Cl[Re](=O)(Cl)Cl.CSC
Isomeric Smiles
CSC.c1ccc(cc1)P(=O)(c1ccccc1)c1ccccc1.O=[Re](Cl)(Cl)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.7552
LogD (pH = 7.4)
4.7552
Log P
4.7552
Molar Refractivity
83.0658
Polarizability
32.96797
Polar Surface Area
17.07
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
No Data Available
Click here to submit data
Bioactivity