Geometry & MOs

Info

ID:	302306
PubChem CID:	124361183
Reduced:	BrClN3O4C21H21 (1)
Stoich.:	ABC3D4E21F21 (1)
Weight, g/mol:	433.200156
ΔH_f, kcal/mol:	-127.97
Dipole, Da:	7.27
IP(EA), eV:	-8.69(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[[(2R,3S,8S)-5'-methyl-2'-oxospiro[1,2,5,6,7,8-hexahydropyrrolizine-3,3'-1H-indole]-2-carbonyl]amino]benzoate

Drug info:

PubChemData

Smile

C[C@H]([C@H]1C[C@H]([C@]2(N1)C3=C(C=CC(=C3)Br)NC2=O)C(=O)NC4=C(C=CC(=C4)Cl)OC)O

DOS

IR

Vibrations