Geometry & MOs

Info

ID:	424361
PubChem CID:	135122401
Reduced:	ClFSN2H4C8 (1)
Stoich.:	ABCD2E4F8 (1)
Weight, g/mol:	439.210721
ΔH_f, kcal/mol:	27.88
Dipole, Da:	1.05
IP(EA), eV:	-9.39(-1.46)
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 4-formylbenzoate

Drug info:

PubChemData

Smile

C1=C(SC(=C1)Cl)C2=NC=C(C=N2)F

DOS

IR

Vibrations