Geometry & MOs

Info

ID:	169106
PubChem CID:	75065414
Reduced:	NO7C26H31 (1)
Stoich.:	AB7C26D31 (1)
Weight, g/mol:	447.133427
ΔH_f, kcal/mol:	-223.85
Dipole, Da:	4.82
IP(EA), eV:	-8.67(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(2-chloro-6-fluorophenyl)methylideneamino]-5-(piperidin-1-ylmethyl)triazole-4-carboxamide

Drug info:

PubChemData

Smile

CCCCOC1=C(C=C(C=C1)C2C(=C(C3=CC=C(C=C3)OC)O)C(=O)C(=O)N2CCOC)OC

DOS

IR

Vibrations