Geometry & MOs

Info

ID:	319753
PubChem CID:	126657187
Reduced:	O3N4C32H36 (1)
Stoich.:	A3B4C32D36 (1)
Weight, g/mol:	450.183795
ΔH_f, kcal/mol:	-30.09
Dipole, Da:	6.05
IP(EA), eV:	-8.88(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-[5-cyano-7-(2-methylsulfanylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]benzamide

Drug info:

PubChemData

Smile

CC1COCC(N1C2=C(C=C(C=C2)C(=O)NCC3=CC=CC(=C3)CN)NC(=O)C4=CC5C=CC=CC5C=C4)C

DOS

IR

Vibrations