Geometry & MOs

Info

ID:	398404
PubChem CID:	135033141
Reduced:	OYC6H12 (1)
Stoich.:	ABC6D12 (1)
Weight, g/mol:	592.224323
ΔH_f, kcal/mol:	39.12
Dipole, Da:	1.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.318796
Charge, e:	0

Chem-info

IUPAC name:

1-O'-tert-butyl 2-O'-methyl 5-methyl-1-(4-methylphenyl)sulfonyl-4-prop-1-ynylspiro[2,3-dihydropyrano[2,3-g]indole-7,5'-pyrrolidine]-1',2'-dicarboxylate

Drug info:

PubChemData

Smile

CCC(C(=C)C)O.[Y]

DOS

IR

Vibrations