Geometry & MOs

Info

ID:	306842
PubChem CID:	125258759
Reduced:	O2N3C20H21 (1)
Stoich.:	A2B3C20D21 (1)
Weight, g/mol:	346.146347
ΔH_f, kcal/mol:	-36.37
Dipole, Da:	6.9
IP(EA), eV:	-9.72(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,7aS)-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

C1CN([C@H]2[C@@H]1N(C(=O)C2)CC3=CC=NC=C3)C(=O)CC4=CC=CC=C4

DOS

IR

Vibrations