Geometry & MOs

Info

ID:	236773
PubChem CID:	92714651
Reduced:	SN4O4C23H26 (1)
Stoich.:	AB4C4D23E26 (1)
Weight, g/mol:	454.167477
ΔH_f, kcal/mol:	-59.04
Dipole, Da:	3.11
IP(EA), eV:	-8.86(-0.66)
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-[(R)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]ethanone

Drug info:

PubChemData

Smile

C1CN(CCC12OCCO2)C(=O)C[S@@](=O)CC3=C(N(N=C3)C4=CC=CC=C4)N5C=CC=C5

DOS

IR

Vibrations