Geometry & MOs

Info

ID:	319240
PubChem CID:	126655416
Reduced:	ON3H25C26 (1)
Stoich.:	AB3C25D26 (1)
Weight, g/mol:	548.218346
ΔH_f, kcal/mol:	81.92
Dipole, Da:	2.53
IP(EA), eV:	-8.35(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CC1O)C2=NN(C=C2)C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations