Geometry & MOs

Info

ID:	133005
PubChem CID:	51460928
Reduced:	F3N3O4H21C22 (1)
Stoich.:	A3B3C4D21E22 (1)
Weight, g/mol:	357.15896
ΔH_f, kcal/mol:	-217.4
Dipole, Da:	4.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.767061
Charge, e:	0

Chem-info

IUPAC name:

(4R)-5-[2-(1H-indol-3-yl)ethyl]-3-methyl-4-pyridin-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)C(=O)N[C@@]2(C(=O)N(C(=N2)[O-])C3=CC=CC=C3OC)C(F)(F)F

DOS

IR

Vibrations