Geometry & MOs

Info

ID:	137097
PubChem CID:	52151456
Reduced:	NO3C14H17 (2)
Stoich.:	AB3C14D17 (2)
Weight, g/mol:	494.241687
ΔH_f, kcal/mol:	-166.32
Dipole, Da:	2.98
IP(EA), eV:	-8.3(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-(3,4-diethoxyphenyl)-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-5-oxo-1-(2-piperidin-1-ium-1-ylethyl)-2H-pyrrol-4-olate

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=C1)[C@@H]2C(=C(C(=O)N2CCN3CCCCC3)O)C(=O)/C=C/C4=CC=CO4)OCC

DOS

IR

Vibrations