Geometry & MOs

Info

ID:	306843
PubChem CID:	125258767
Reduced:	SO2N4C17H22 (1)
Stoich.:	AB2C4D17E22 (1)
Weight, g/mol:	346.146347
ΔH_f, kcal/mol:	-31.93
Dipole, Da:	3.27
IP(EA), eV:	-7.88(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aS,7aR)-4-[[(2R)-2-methyl-2,3-dihydro-1,3-thiazol-4-yl]methyl]-1-(3H-pyrrole-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

Drug info:

PubChemData

Smile

C[C@@H]1NC(=CS1)CN2[C@@H]3CCN([C@H]3CCC2=O)C(=O)C4=NC=CC4

DOS

IR

Vibrations