Geometry & MOs

Info

ID:	430536
PubChem CID:	135170602
Reduced:	O3N6C61H67 (1)
Stoich.:	A3B6C61D67 (1)
Weight, g/mol:	185.068808
ΔH_f, kcal/mol:	-9.65
Dipole, Da:	3.66
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.952024
Charge, e:	0

Chem-info

IUPAC name:

(4-methoxy-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate

Drug info:

PubChemData

Smile

CC(=C)C(=O)NCCCNCC1=C2C=CC(=CC2=C(C3=CC=CC=C31)CNCCCNC(=O)C(=C)C)C4=CC=C(C=C4)C5=C6C=C7CCC[N+]8=C7C(=C6OC9=C5C=C1CCCN2C1=C9CCC2)CCC8

DOS

IR

Vibrations