Geometry & MOs

Info

ID:	127386
PubChem CID:	51000776
Reduced:	ON6C22H22 (1)
Stoich.:	AB6C22D22 (1)
Weight, g/mol:	413.185175
ΔH_f, kcal/mol:	56.28
Dipole, Da:	3.54
IP(EA), eV:	-8.41(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC(CN(C1)C2=NC=NC3=C2C=CN3)C4=CC(=CC=C4)NC(=O)C5=CC=CN5

DOS

IR

Vibrations