Geometry & MOs

Info

ID:	319179
PubChem CID:	126655269
Reduced:	ON3C14H17 (1)
Stoich.:	AB3C14D17 (1)
Weight, g/mol:	497.187461
ΔH_f, kcal/mol:	30.94
Dipole, Da:	3.24
IP(EA), eV:	-8.28(-0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-(2,6-difluorophenyl)-4-[3-[2-(ethylamino)-2-oxoethyl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate

Drug info:

PubChemData

Smile

C1COCCN1C2=NN(C=C2)CC3=CC=CC=C3

DOS

IR

Vibrations