Geometry & MOs

Info

ID:	217558
PubChem CID:	85087999
Reduced:	N3O4C20H29 (1)
Stoich.:	A3B4C20D29 (1)
Weight, g/mol:	375.194677
ΔH_f, kcal/mol:	-126.54
Dipole, Da:	4.74
IP(EA), eV:	-9.32(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-acetyl-3-[(4-pyridin-2-ylphenyl)-pyrrolidin-1-ylmethylidene]piperidin-4-one

Drug info:

PubChemData

Smile

CC1=C(C(CCC1)(C)C)C=CC2=CC(=NO2)C(=O)NCCCNC(=O)OC

DOS

IR

Vibrations