Geometry & MOs

Info

ID:	171424
PubChem CID:	75375738
Reduced:	ON4C20H22 (1)
Stoich.:	AB4C20D22 (1)
Weight, g/mol:	312.150764
ΔH_f, kcal/mol:	36.21
Dipole, Da:	5.7
IP(EA), eV:	-9.01(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(1-methylpyrrol-2-yl)piperidin-1-yl]-4-methylsulfonylbutan-1-one

Drug info:

PubChemData

Smile

CCC1C(CCN1C(=O)C2=NC=CN3C2=NC=C3)C4=CC=C(C=C4)C

DOS

IR

Vibrations