Geometry & MOs

Info

ID:	166632
PubChem CID:	74718448
Reduced:	O3N5C17H22 (1)
Stoich.:	A3B5C17D22 (1)
Weight, g/mol:	476.212021
ΔH_f, kcal/mol:	-34.83
Dipole, Da:	4.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.087681
Charge, e:	1

Chem-info

IUPAC name:

N-(2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl)-6-phenyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide

Drug info:

PubChemData

Smile

COC1CCC2C(C1)C3C(N2)C(=O)N(C(N3)[O-])N=CC4=CN=CC=C4

DOS

IR

Vibrations