Geometry & MOs

Info

ID:	146878
PubChem CID:	53764937
Reduced:	NS3O18C50H83 (1)
Stoich.:	AB3C18D50E83 (1)
Weight, g/mol:	418.225643
ΔH_f, kcal/mol:	-921.22
Dipole, Da:	1.94
IP(EA), eV:	-10.15(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(2R)-2-[bis[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzamide

Drug info:

Smile

C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@](CC4[C@@]3(CC[C@](C4)(OC(=O)CC[C@@H](C)[C@H]5CCC6[C@@]5(CCC7C6[C@@H](CC8[C@@]7(CC[C@H](C8)O)C)O)C)OS(=O)(=O)O)C)(O)OS(=O)(=O)O)O)C

DOS

IR

Vibrations