Geometry & MOs

Info

ID:

38270

PubChem CID:

8028617

Reduced:

NSO6H18C21 (1)

Stoich.:

ABC6D18E21 (1)

Weight, g/mol:

403.98229

ΔHf, kcal/mol:

-139.4

Dipole, Da:

5.7

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754821

Charge, e:

 0

Chem-info

IUPAC name:

N-[(3aR,6aS)-3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide

Drug info:

PubChemData

Smile

C1CN(CCC1C(=O)[O-])C(=O)COC2=CC3=C(C=C2)C(=O)/C(=C/C4=CC=CS4)/O3

DOS

IR

Vibrations