Geometry & MOs

Info

ID:	61027
PubChem CID:	26704549
Reduced:	N2S2F3O3C21H21 (1)
Stoich.:	A2B2C3D3E21F21 (1)
Weight, g/mol:	455.187878
ΔH_f, kcal/mol:	-250.82
Dipole, Da:	2.99
IP(EA), eV:	-8.71(-1.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-methyl-N-[3-[[3-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-3-oxopropyl]benzamide

Drug info:

PubChemData

Smile

C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=C(C=C3)SC(F)(F)F)C(=O)N4CCOCC4

DOS

IR

Vibrations