Geometry & MOs

Info

ID:	188009
PubChem CID:	77653373
Reduced:	O2F3N5H10C14 (1)
Stoich.:	A2B3C5D10E14 (1)
Weight, g/mol:	412.204531
ΔH_f, kcal/mol:	-86.01
Dipole, Da:	8.14
IP(EA), eV:	-9.68(-2.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-tert-butyl-N-[5-(2-methylsulfanylpyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrazol-3-yl]benzamide

Drug info:

PubChemData

Smile

C1CC1C2=NC3=NC(=O)C(=C4C(C=CC=N4)C(F)(F)F)C(=O)N3N2

DOS

IR

Vibrations