Geometry & MOs

Info

ID:	222012
PubChem CID:	85293360
Reduced:	NSF2O6C21H26 (1)
Stoich.:	ABC2D6E21F26 (1)
Weight, g/mol:	457.280138
ΔH_f, kcal/mol:	-268.23
Dipole, Da:	4.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.347879
Charge, e:	0

Chem-info

IUPAC name:

[4-[4-[2-(1-butoxyethyl)pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]methyl acetate

Drug info:

PubChemData

Smile

C[N+]1(CCC2=CC(=C(C=C2C1C3=CC(=C(C=C3)F)F)OC)OC)CCCOS(=O)(=O)O

DOS

IR

Vibrations