2,2',2''-[(8Z)-2-(4-Isothiocyanatobenzyl)-2,3,5,6-Tetrahydro-1H-1,4,7-Triazonine-1,4,7-Triyl]Triacetic Acid
Properties
| Property | Value |
|---|---|
| Formula | C20H24N4O6S |
| IUPAC Name | 2-[(2s,8z)-1,7-bis(carboxymethyl)-2-[(4-isothiocyanatophenyl)methyl]-2,3,5,6-tetrahydro-1,4,7-triazonin-4-yl]acetic acid |
| Molecular Mass | 448.493 g·mol−1 |
| Heat of Formation | -775.4 ± 16.7 kJ·mol−1 |
| Dipole Moment | 4.78 ± 1.08 D |
| Volume | 516.36 Å 3 |
| Surface Area | 385.14 Å 2 |
| HOMO Energy | -8.21 ± 0.55 eV |
| LUMO Energy | 2.00 ± eV |
| Point Group Symmetry | C1 |
| InChIKey | JDNCFHZWJCDPHS-QWPQOLDESA-N |
| QR Code | Generate QR Code |
| Links | PubChem ChemSpider |
| DOI | |
| Downloads | Get JSON data Get MOL2 data Get SVG Image |
| Elements | H S C O N |