Geometry & MOs

Info

ID:	132742
PubChem CID:	51411835
Reduced:	ON2C14H15 (1)
Stoich.:	AB2C14D15 (1)
Weight, g/mol:	396.141559
ΔH_f, kcal/mol:	43.84
Dipole, Da:	2.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.998481
Charge, e:	1

Chem-info

IUPAC name:

[4-[(3aR,6aR)-5,5-dioxo-2-propanoylimino-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-3-yl]phenyl]-diethylazanium

Drug info:

PubChemData

Smile

CC1=NN=C(C1(C)C)/C=C(/C2=CC=CC=C2)\[O-]

DOS

IR

Vibrations