Geometry & MOs

Info

ID:	339474
PubChem CID:	127261407
Reduced:	NPO5C16H18 (1)
Stoich.:	ABC5D16E18 (1)
Weight, g/mol:	361.142641
ΔH_f, kcal/mol:	-157.45
Dipole, Da:	6.93
IP(EA), eV:	-9.52(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (E)-4-oxo-4-phenyl-2-[(Z)-(4-phenyl-1H-1,2,4-triazol-5-ylidene)methyl]but-2-enoate

Drug info:

PubChemData

Smile

CCOP(=O)(CCC1=CC=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2

DOS

IR

Vibrations