Geometry & MOs

Info

ID:	435452
PubChem CID:	135191498
Reduced:	OSN4C14H18 (1)
Stoich.:	ABC4D14E18 (1)
Weight, g/mol:	442.188402
ΔH_f, kcal/mol:	25.82
Dipole, Da:	3.65
IP(EA), eV:	-8.62(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NC(=CC(=N1)OC2=CC=C(C=C2)CSNC)CN

DOS

IR

Vibrations