Geometry & MOs

Info

ID:	137094
PubChem CID:	52151452
Reduced:	NO3C13H15 (2)
Stoich.:	AB3C13D15 (2)
Weight, g/mol:	466.210387
ΔH_f, kcal/mol:	-154.21
Dipole, Da:	1.34
IP(EA), eV:	-8.72(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-(2,5-dimethoxyphenyl)-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

COC1=CC(=C(C=C1)OC)[C@@H]2C(=C(C(=O)N2CCN3CCCCC3)O)C(=O)/C=C/C4=CC=CO4

DOS

IR

Vibrations