Geometry & MOs

Info

ID:	447196
PubChem CID:	135281075
Reduced:	PN3O6C27H37 (1)
Stoich.:	AB3C6D27E37 (1)
Weight, g/mol:	557.190257
ΔH_f, kcal/mol:	-235.86
Dipole, Da:	4.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.757005
Charge, e:	0

Chem-info

IUPAC name:

(2,2,2-trifluoroacetyl) 3-[[[3,6-bis(dimethylamino)-9H-xanthen-9-yl]-ethoxyphosphoryl]-methylamino]propanoate

Drug info:

PubChemData

Smile

CN(C)C1=CC2=C(C=C1)C(C3=C(O2)C=C(C=C3)N(C)C)O[P+](=O)CCC(=O)N(C)CCCCCC(=O)O

DOS

IR

Vibrations