Geometry & MOs

Info

ID:	127423
PubChem CID:	51001750
Reduced:	ClO2N6C20H21 (1)
Stoich.:	AB2C6D20E21 (1)
Weight, g/mol:	412.141452
ΔH_f, kcal/mol:	-17.14
Dipole, Da:	2.18
IP(EA), eV:	-8.67(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-chloro-N-[2-oxo-2-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino]ethyl]benzamide

Drug info:

PubChemData

Smile

C1CC(CN(C1)C2=NC=NC3=C2C=CN3)NC(=O)CNC(=O)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations