Geometry & MOs

Info

ID:	71243
PubChem CID:	48414509
Reduced:	OSN3C20H21 (1)
Stoich.:	ABC3D20E21 (1)
Weight, g/mol:	389.221561
ΔH_f, kcal/mol:	73.87
Dipole, Da:	3.11
IP(EA), eV:	-8.8(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-but-3-ynylpiperazin-1-yl)-3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)propan-1-one

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=C(N=CC=C2)SC3=CC=CC=C3

DOS

IR

Vibrations