Geometry & MOs

Info

ID:	173726
PubChem CID:	75674361
Reduced:	O2C13H15 (1)
Stoich.:	A2B13C15 (1)
Weight, g/mol:	429.069122
ΔH_f, kcal/mol:	-55.53
Dipole, Da:	3.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.764730
Charge, e:	-1

Chem-info

IUPAC name:

[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]sulfonyl-(5-ethyl-1,3,4-thiadiazol-2-yl)azanide

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)C(=CC(=O)C)[O-])C

DOS

IR

Vibrations