Geometry & MOs

Info

ID:	319225
PubChem CID:	126655363
Reduced:	ON3C16H21 (1)
Stoich.:	AB3C16D21 (1)
Weight, g/mol:	636.227866
ΔH_f, kcal/mol:	6.89
Dipole, Da:	1.76
IP(EA), eV:	-8.17(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[4-(1-methylazetidin-3-yl)sulfonylpiperazin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate

Drug info:

PubChemData

Smile

CC1CCC(CN1C2=NN(C=C2)CC3=CC=CC=C3)O

DOS

IR

Vibrations