Geometry & MOs

Info

ID:	319265
PubChem CID:	126655482
Reduced:	ON2C9H10 (2)
Stoich.:	AB2C9D10 (2)
Weight, g/mol:	600.297265
ΔH_f, kcal/mol:	11.06
Dipole, Da:	5.06
IP(EA), eV:	-8.43(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC(=O)C1(CCN(C1)C2=NN(C=C2)CC3=CC=CC=C3)CC#N

DOS

IR

Vibrations