Geometry & MOs

Info

ID:	318938
PubChem CID:	126653779
Reduced:	BrFN2O3C16H22 (1)
Stoich.:	ABC2D3E16F22 (1)
Weight, g/mol:	396.125612
ΔH_f, kcal/mol:	-197.63
Dipole, Da:	2.72
IP(EA), eV:	-9.82(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-[3-acetyl-5-(1H-thieno[3,2-c]pyrazol-3-yl)indazol-1-yl]acetate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(CC2=NC(=CC=C2)Br)O)F

DOS

IR

Vibrations