Geometry & MOs

Info

ID:	385153
PubChem CID:	134978413
Reduced:	PN2Br3O10C11H12 (1)
Stoich.:	AB2C3D10E11F12 (1)
Weight, g/mol:	823.591348
ΔH_f, kcal/mol:	-459.4
Dipole, Da:	2.71
IP(EA), eV:	-10.21(-2.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[1-diethoxyphosphorylsulfanyl-2-(octadecanoylamino)octadecan-3-yl] benzoate

Drug info:

PubChemData

Smile

C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OC(=O)C(Br)(Br)Br)O)O

DOS

IR

Vibrations