Geometry & MOs

Info

ID:	139013
PubChem CID:	52457603
Reduced:	ON3C27H32 (1)
Stoich.:	AB3C27D32 (1)
Weight, g/mol:	424.095663
ΔH_f, kcal/mol:	41.76
Dipole, Da:	8.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.982189
Charge, e:	0

Chem-info

IUPAC name:

[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)benzoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)[C@@H](C2=CC=CC=C2)NCC(=O)N[C@@H]3CC[NH+](C3)CC4=CC=CC=C4

DOS

IR

Vibrations