Geometry & MOs

Info

ID:	166784
PubChem CID:	74733497
Reduced:	N2O3H21C26 (1)
Stoich.:	A2B3C21D26 (1)
Weight, g/mol:	469.207351
ΔH_f, kcal/mol:	20.6
Dipole, Da:	17.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.876082
Charge, e:	1

Chem-info

IUPAC name:

2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-ium-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C2=C(C3=CC=CC=C3N2C)C4C5=CC=CC=C5C(=O)N4CC(=O)[O-]

DOS

IR

Vibrations