Geometry & MOs

Info

ID:	321366
PubChem CID:	126665893
Reduced:	ClN3O4H20C22 (1)
Stoich.:	AB3C4D20E22 (1)
Weight, g/mol:	359.141596
ΔH_f, kcal/mol:	-34.96
Dipole, Da:	1.73
IP(EA), eV:	-8.51(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[1-[(1-methylsulfonylpiperidin-2-yl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

Drug info:

PubChemData

Smile

CC1=NOC2=C1C(=O)N(N=C2C3=C(C=CC(=C3)OC)OC)CCC4=CC=C(C=C4)Cl

DOS

IR

Vibrations