Geometry & MOs

Info

ID:	79909
PubChem CID:	49831262
Reduced:	NF3O5C14H16 (1)
Stoich.:	AB3C5D14E16 (1)
Weight, g/mol:	409.01744
ΔH_f, kcal/mol:	-299.85
Dipole, Da:	7.84
IP(EA), eV:	-10.77(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-7-(3-bromophenyl)-1,3-dioxo-2-phenyl-7H-pyrazolo[1,2-a][1,2,4]triazole-6-carbonitrile

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)[C@H]([C@H](C1=CC=C(C=C1)[N+](=O)[O-])O)C(F)(F)F

DOS

IR

Vibrations