Molecule

ID:132629

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₄ClN₂O₈PS
Molecular Mass
504.962921
Exact Mass
504.14620137
Charge
0
InChI
InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9-,10+,11-,12?,13+,14-,15?,16+,18+/m0/s1
InChIKey
UFUVLHLTWXBHGZ-MWBQRTRKSA-N
Canonic Smiles
CCC[C@H]1CN([C@@H](C1)C(=O)NC(C1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)OP(=O)(O)O)[C@@H](Cl)C)C
Isomeric Smiles
CCC[C@@H]1C[C@H](N(C1)C)C(=O)NC(C1[C@@H]([C@@H]([C@H]([C@H](O1)SC)OP(=O)(O)O)O)O)[C@H](C)Cl
Calculated Properties
JChem
Acid pKa
0.7088429
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-0.7629697
LogD (pH = 7.4)
-2.3505592
Log P
-0.5666045
Molar Refractivity
116.5902
Polarizability
47.154118
Polar Surface Area
148.79
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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