Geometry & MOs

Info

ID:	435454
PubChem CID:	135191500
Reduced:	NOSC8H11 (1)
Stoich.:	ABCD8E11 (1)
Weight, g/mol:	491.0585
ΔH_f, kcal/mol:	-15.9
Dipole, Da:	2.05
IP(EA), eV:	-8.65(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-[[(2-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

CNSCC1=CC=C(C=C1)O

DOS

IR

Vibrations