Geometry & MOs

Info

ID:	127388
PubChem CID:	51000778
Reduced:	ON6C24H24 (1)
Stoich.:	AB6C24D24 (1)
Weight, g/mol:	426.216809
ΔH_f, kcal/mol:	57.22
Dipole, Da:	7.06
IP(EA), eV:	-8.3(-0.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-anilino-N-[3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]phenyl]acetamide

Drug info:

PubChemData

Smile

C1CC(CN(C1)C2=NC=NC3=C2C=CN3)C4=CC(=CC=C4)NC(=O)NC5=CC=CC=C5

DOS

IR

Vibrations