2-[8-(1,3-Benzothiazol-2-Ylcarbamoyl)-3,4-Dihydro-2(1H)-Isoquinolinyl]-5-{3-[4-(1H-Pyrazolo[3,4-D]Pyrimidin-1-Yl)Phenoxy]Propyl}-1,3-Thiazole-4-Carboxylic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C35H28N8O4S2
IUPAC Name 2-[(2r)-8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1h-isoquinolin-2-yl]-5-[3-(4-pyrazolo[3,4-d]pyrimidin-1-ium-2-id-1-ylphenoxy)propyl]thiazole-4-carboxylic acid
Molecular Mass 688.778 g·mol−1
Heat of Formation 260.3 ± 16.7 kJ·mol−1
Dipole Moment 5.03 ± 1.08 D
Volume 771.17 Å 3
Surface Area 654.32 Å 2
HOMO Energy -8.69 ± 0.55 eV
LUMO Energy 1.89 ± eV
Point Group Symmetry C1
InChIKey LMOJCFKMCAPGGY-UHFFFAOYSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C S O N