Geometry & MOs

Info

ID:	138346
PubChem CID:	52352288
Reduced:	OCl2N2H10C12 (1)
Stoich.:	AB2C2D10E12 (1)
Weight, g/mol:	358.146347
ΔH_f, kcal/mol:	-2.44
Dipole, Da:	1.6
IP(EA), eV:	-9.46(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,7aS)-N-[(1-ethylbenzimidazol-2-yl)methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)OC2=CC(=NC(=N2)C)Cl)Cl

DOS

IR

Vibrations