Geometry & MOs

Info

ID:	133306
PubChem CID:	51506410
Reduced:	O2N5H20C21 (1)
Stoich.:	A2B5C20D21 (1)
Weight, g/mol:	433.163771
ΔH_f, kcal/mol:	50.07
Dipole, Da:	1.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.110392
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[(1S,3S,3aS,6aS)-1-methyl-2',4,6-trioxo-5-phenylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-1'-yl]acetate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC2=N[C@H](N3C(=CC(=NC3=N2)C)[O-])C4=CC(=CC=C4)OC

DOS

IR

Vibrations