Geometry & MOs

Info

ID:	71399
PubChem CID:	48414790
Reduced:	N3O3C19H27 (1)
Stoich.:	A3B3C19D27 (1)
Weight, g/mol:	401.221561
ΔH_f, kcal/mol:	-88.13
Dipole, Da:	2.68
IP(EA), eV:	-8.83(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(6-phenyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone

Drug info:

PubChemData

Smile

CC1=C(NC(=C1C(=O)OC(C)C)C)C(=O)N2CCN(CC2)CCC#C

DOS

IR

Vibrations