Geometry & MOs

Info

ID:	45691
PubChem CID:	10516545
Reduced:	NSO2C15H17 (1)
Stoich.:	ABC2D15E17 (1)
Weight, g/mol:	275.188529
ΔH_f, kcal/mol:	-48.42
Dipole, Da:	1.68
IP(EA), eV:	-8.49(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1H-pyrrole-2-carboxylate

Drug info:

PubChemData

Smile

COC(=O)C1CCCN1CC2=CSC3=CC=CC=C32

DOS

IR

Vibrations