Geometry & MOs

Info

ID:	231059
PubChem CID:	87572535
Reduced:	AsClOC2H3 (1)
Stoich.:	ABCD2E3 (1)
Weight, g/mol:	468.184269
ΔH_f, kcal/mol:	47.29
Dipole, Da:	3.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.750077
Charge, e:	0

Chem-info

IUPAC name:

[2-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl] methanesulfonate

Drug info:

PubChemData

Smile

C1C(O1)[As]Cl

DOS

IR

Vibrations