Geometry & MOs

Info

ID:	236753
PubChem CID:	92714626
Reduced:	SO2N4C24H24 (1)
Stoich.:	AB2C4D24E24 (1)
Weight, g/mol:	410.177647
ΔH_f, kcal/mol:	60.37
Dipole, Da:	1.27
IP(EA), eV:	-8.7(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(azepan-1-yl)-2-[(S)-(1-phenyl-5-pyrrol-1-ylpyrazol-4-yl)methylsulfinyl]ethanone

Drug info:

PubChemData

Smile

CN(CC1=CC=CC=C1)C(=O)C[S@](=O)CC2=C(N(N=C2)C3=CC=CC=C3)N4C=CC=C4

DOS

IR

Vibrations