Geometry & MOs

Info

ID:	62287
PubChem CID:	26718933
Reduced:	N3O3H23C26 (1)
Stoich.:	A3B3C23D26 (1)
Weight, g/mol:	429.205242
ΔH_f, kcal/mol:	-29.29
Dipole, Da:	3.67
IP(EA), eV:	-8.5(-1.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CC1=CC=CC=C1N2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)N4CCN(CC4)C5=CC=CC=C5

DOS

IR

Vibrations