Geometry & MOs

Info

ID:	38266
PubChem CID:	8028590
Reduced:	ClN2O5C19H24 (1)
Stoich.:	AB2C5D19E24 (1)
Weight, g/mol:	408.081364
ΔH_f, kcal/mol:	-171.63
Dipole, Da:	10.53
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.978245
Charge, e:	0

Chem-info

IUPAC name:

(2S)-N-[(3aS,6aS)-3-(3-acetylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]oxolane-2-carboxamide

Drug info:

PubChemData

Smile

CCC1=CC(=O)OC2=CC(=C(C=C12)Cl)OCC(=O)NCC[NH+]3CCOCC3

DOS

IR

Vibrations