Chemical Name - Chaps
Mol Weight - 614.886
Smiles - C[C@H](CCC(NCCC[N+](C)(C)CCCS([O-])(=O)=O)=O)[C@@H](CC[C@H]1[C@@H]([C@H](C2)[C@@](C)(CC[C@H](C3)O)[C@@H]3C3)[C@@H]3O)[C@@]1(C)[C@H]2O
Mol Weight - 614.886
Smiles - C[C@H](CCC(NCCC[N+](C)(C)CCCS([O-])(=O)=O)=O)[C@@H](CC[C@H]1[C@@H]([C@H](C2)[C@@](C)(CC[C@H](C3)O)[C@@H]3C3)[C@@H]3O)[C@@]1(C)[C@H]2O
| Property Value | |
| Mol Name | Chaps |
| Molweight | 614.886 |
| Monoisotopic Mass | 614.396473 |
| Clogp | -2.3377 |
| Clogs | -3.694 |
| H Acceptors | 9 |
| H Donors | 4 |
| Total Surface Area | 450.77 |
| Relative Psa | 0.21971 |
| Polar Surface Area | 155.37 |
| Druglikeness | -9.0218 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.57143 |
| Molecular Flexibility | 0.46811 |
| Molecular Complexity | 0.97507 |
| Fragments | 1 |
| Non H Atoms | 42 |
| Non Ch Atoms | 10 |
| Electronegative Atoms | 10 |
| Stereo Centers | 11 |
| Rotatable Bonds | 12 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Sp3 Atoms | 37 |
| Symmetric Atoms | 2 |
| Amides | 1 |
| Amines | 1 |
| Alkyl Amines | 1 |
| Acidic Oxygens | 1 |
| Smiles | C[C@H](CCC(NCCC[N+](C)(C)CCCS([O-])(=O)=O)=O)[C@@H](CC[C@H]1[C@@H]([C@H](C2)[C@@](C)(CC[C@H](C3)O)[C@@H]3C3)[C@@H]3O)[C@@]1(C)[C@H]2O |
| InChIKey | InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41) |
| InChI | UMCMPZBLKLEWAF-RNRWRRDRSA-N |
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