Geometry & MOs

Info

ID:	72380
PubChem CID:	48416107
Reduced:	N3O6C20H23 (1)
Stoich.:	A3B6C20D23 (1)
Weight, g/mol:	408.06847
ΔH_f, kcal/mol:	-141.04
Dipole, Da:	5.67
IP(EA), eV:	-8.9(-1.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]-3-(4-ethoxyphenyl)propanoate

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)CC(CNC(=O)C2=C(N=CC(=C2)[N+](=O)[O-])C)C(=O)OC

DOS

IR

Vibrations