Geometry & MOs

Info

ID:	195354
PubChem CID:	78677272
Reduced:	N4O5C21H27 (1)
Stoich.:	A4B5C21D27 (1)
Weight, g/mol:	341.156184
ΔH_f, kcal/mol:	-81.81
Dipole, Da:	9.18
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.891657
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(4-ethylpiperazin-1-yl)phenyl]-3-thiophen-2-ylprop-2-enamide

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)NC(=O)C[NH+](C)C(C)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])OC)C

DOS

IR

Vibrations