Geometry & MOs

Info

ID:	425519
PubChem CID:	135126604
Reduced:	O3C12H14 (1)
Stoich.:	A3B12C14 (1)
Weight, g/mol:	411.215806
ΔH_f, kcal/mol:	-98.84
Dipole, Da:	6.37
IP(EA), eV:	-10.09(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC1(CC2=CC=CC=C2C(=O)O)CO

DOS

IR

Vibrations