Geometry & MOs

Info

ID:	424415
PubChem CID:	135122602
Reduced:	SF3N4C21H23 (1)
Stoich.:	AB3C4D21E23 (1)
Weight, g/mol:	411.215806
ΔH_f, kcal/mol:	-93.26
Dipole, Da:	5.72
IP(EA), eV:	-8.61(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)propyl benzoate

Drug info:

PubChemData

Smile

C1CC(CCN(C1)C2=C3C=C(SC3=NC=N2)CC(F)(F)F)NCC4=CC=CC=C4

DOS

IR

Vibrations