Geometry & MOs

Info

ID:	320032
PubChem CID:	126658028
Reduced:	FO6N10C57H69 (1)
Stoich.:	AB6C10D57E69 (1)
Weight, g/mol:	233.123821
ΔH_f, kcal/mol:	-214.71
Dipole, Da:	5.48
IP(EA), eV:	-8.07(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-tert-butyl-2-propan-2-yl-1,3-benzothiazole

Drug info:

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC3=C(N2)C=C(C=C3)[C@H]4CC[C@@H](N4C5=CC(=C(C=C5)N6CCC(CC6)C7=CC=CC=C7)F)C8=CC9=C(C=C8)N=C(N9)[C@@H]1CCCN1C(=O)C(C(C)C)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations