Geometry & MOs

Info

ID:	73524
PubChem CID:	48418048
Reduced:	OSN6H18C19 (1)
Stoich.:	ABC6D18E19 (1)
Weight, g/mol:	396.161997
ΔH_f, kcal/mol:	78.83
Dipole, Da:	5.78
IP(EA), eV:	-8.5(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-acetyl-N-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide

Drug info:

PubChemData

Smile

C1CN(CCC1NC(=O)C2=C3N=CC=CN3N=C2)C4=NC5=CC=CC=C5S4

DOS

IR

Vibrations