Geometry & MOs

Info

ID:	448404
PubChem CID:	135290680
Reduced:	F4O6N7C44H53 (1)
Stoich.:	A4B6C7D44E53 (1)
Weight, g/mol:	257.152812
ΔH_f, kcal/mol:	-331.31
Dipole, Da:	4.51
IP(EA), eV:	-8.36(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(5-ethynylpyridin-2-yl)-4-(3-methyloxetan-3-yl)piperazine

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@@H](O1)C)C2=NC=C(C=C2)C#CC3=CC=C(C=C3)CC(C(CN(CC4=C(C=C(C=C4F)C5=CN(N=C5)C(F)F)F)NC(=O)OC(C)(C)C)O)NC(=O)OC(C)(C)C

DOS

IR

Vibrations