Geometry & MOs

Info

ID:	127389
PubChem CID:	51000779
Reduced:	ON6C25H26 (1)
Stoich.:	AB6C25D26 (1)
Weight, g/mol:	427.200825
ΔH_f, kcal/mol:	56.62
Dipole, Da:	3.15
IP(EA), eV:	-8.44(-0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-hydroxy-2-phenyl-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)CNC5=CC=CC=C5

DOS

IR

Vibrations