Geometry & MOs

Info

ID:	236772
PubChem CID:	92714650
Reduced:	SO2N4C21H26 (1)
Stoich.:	AB2C4D21E26 (1)
Weight, g/mol:	454.167477
ΔH_f, kcal/mol:	16.23
Dipole, Da:	2.26
IP(EA), eV:	-8.82(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]ethanone

Drug info:

PubChemData

Smile

CCCCN(C)C(=O)C[S@](=O)CC1=C(N(N=C1)C2=CC=CC=C2)N3C=CC=C3

DOS

IR

Vibrations