Geometry & MOs

Info

ID:	378717
PubChem CID:	134224812
Reduced:	NH5C6O6 (1)
Stoich.:	AB5C6D6 (1)
Weight, g/mol:	384.136845
ΔH_f, kcal/mol:	-224.1
Dipole, Da:	6.68
IP(EA), eV:	-8.98(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-methylsulfonyl-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile

Drug info:

PubChemData

Smile

C1(=C(C(=O)NC(=C1O)O)O)C(=O)O

DOS

IR

Vibrations