Geometry & MOs

Info

ID:	40418
PubChem CID:	8144087
Reduced:	O2N4C23H35 (1)
Stoich.:	A2B4C23D35 (1)
Weight, g/mol:	366.140199
ΔH_f, kcal/mol:	-65.79
Dipole, Da:	3.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757164
Charge, e:	0

Chem-info

IUPAC name:

(3S,7aS)-N-benzyl-7a-(4-methylphenyl)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)C1CCC2(CC1)C(=O)N(C(=O)N2)C[NH+]3CCN(CC3)C4=CC=CC=C4

DOS

IR

Vibrations