Geometry & MOs

Info

ID:	174870
PubChem CID:	75825178
Reduced:	ON5C21H22 (1)
Stoich.:	AB5C21D22 (1)
Weight, g/mol:	402.105842
ΔH_f, kcal/mol:	97.42
Dipole, Da:	3.47
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.016914
Charge, e:	-1

Chem-info

IUPAC name:

4-butyl-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-thiazole-5-carboximidate

Drug info:

PubChemData

Smile

CC1=CC=CC=C1NC2=NC3=NN(C(=O)[NH+]3C(=C2)C)CCC4=CC=CC=C4

DOS

IR

Vibrations