Geometry & MOs

Info

ID:	196509
PubChem CID:	78839582
Reduced:	F3O3N4H19C21 (1)
Stoich.:	A3B3C4D19E21 (1)
Weight, g/mol:	402.145868
ΔH_f, kcal/mol:	-176.44
Dipole, Da:	7.48
IP(EA), eV:	-8.98(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-[1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)OCC(=O)NNC(=O)C2=C(N(N=C2)C3=CC=CC(=C3)C(F)(F)F)C

DOS

IR

Vibrations