Geometry & MOs

Info

ID:	166512
PubChem CID:	74703217
Reduced:	O3N6C26H32 (1)
Stoich.:	A3B6C26D32 (1)
Weight, g/mol:	315.028493
ΔH_f, kcal/mol:	87.64
Dipole, Da:	15.94
IP(EA), eV:	-7.54(-1.76)
Spin(S_z, S²):	None, None
Charge, e:	-1

Chem-info

IUPAC name:

4-chloro-2-[5-(1,2,4-triazol-4-yliminomethyl)furan-2-yl]benzoate

Drug info:

PubChemData

Smile

CCC1=CC2=CC(=C(C3=NN=NN3C4CCCC4)N5CCC(CC5)C(=O)OCC)C(=O)N=C2C=C1

DOS

IR

Vibrations