Geometry & MOs

Info

ID:	398822
PubChem CID:	135035610
Reduced:	BrNSO2H26C31 (1)
Stoich.:	ABCD2E26F31 (1)
Weight, g/mol:	467.07322
ΔH_f, kcal/mol:	41.44
Dipole, Da:	4.14
IP(EA), eV:	-8.36(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,2R,3S)-3-benzamido-2-bromo-4-hydroxy-1-phenylbutyl] benzoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)/C=C/[C@@H]([C@H]([C@H](C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)Br)NC(=S)C4=CC=CC=C4

DOS

IR

Vibrations