Geometry & MOs

Info

ID:	419705
PubChem CID:	135108725
Reduced:	SN3O4C13H19 (1)
Stoich.:	AB3C4D13E19 (1)
Weight, g/mol:	383.184506
ΔH_f, kcal/mol:	-140.06
Dipole, Da:	5.29
IP(EA), eV:	-9.36(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]-1H-imidazole-5-carboxylate

Drug info:

PubChemData

Smile

CS(=O)(=O)NCC(=O)N1C[C@H]([C@@H](C1)O)CC2=CC=CC=N2

DOS

IR

Vibrations