Geometry & MOs

Info

ID:	157638
PubChem CID:	56436195
Reduced:	N4O4C27H34 (1)
Stoich.:	A4B4C27D34 (1)
Weight, g/mol:	474.299476
ΔH_f, kcal/mol:	-111.52
Dipole, Da:	3.65
IP(EA), eV:	-8.7(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-benzoyl-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)C1=NN(C(=C1)NC(=O)C2=CC=C(C=C2)OCC(=O)NC3=CC(=CC=C3)OC)C(C)(C)C

DOS

IR

Vibrations