Geometry & MOs

Info

ID:	326178
PubChem CID:	126686942
Reduced:	O3H14C15 (1)
Stoich.:	A3B14C15 (1)
Weight, g/mol:	572.09636
ΔH_f, kcal/mol:	-29.79
Dipole, Da:	1.27
IP(EA), eV:	-9.18(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-1-[(2R)-2-[[[5-fluoro-2-[5-(iodomethyl)-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]butan-1-one

Drug info:

PubChemData

Smile

C=C/C=C\C(=C/C=C)\OC(=O)OC1=CC=CC=C1

DOS

IR

Vibrations