Geometry & MOs

Info

ID:	133375
PubChem CID:	51517581
Reduced:	O3N4C15H15 (1)
Stoich.:	A3B4C15D15 (1)
Weight, g/mol:	392.055042
ΔH_f, kcal/mol:	-10.77
Dipole, Da:	6.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.845822
Charge, e:	-1

Chem-info

IUPAC name:

(7R)-7-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-6,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-olate

Drug info:

PubChemData

Smile

CCOC(=O)[C@H]1[C@H](N2C(=NC(=N2)C)N=C1[O-])C3=CC=CC=C3

DOS

IR

Vibrations