Geometry & MOs

Info

ID:	141855
PubChem CID:	52939414
Reduced:	N4O4H22C23 (1)
Stoich.:	A4B4C22D23 (1)
Weight, g/mol:	327.093166
ΔH_f, kcal/mol:	-43.38
Dipole, Da:	6.5
IP(EA), eV:	-9.51(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-amino-2-[(3,5-difluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]quinoxalin-1-one

Drug info:

PubChemData

Smile

CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CC[C@@H](C4=CC=C3)NC(=O)OC)C#N

DOS

IR

Vibrations