Geometry & MOs

Info

ID:	46564
PubChem CID:	10525253
Reduced:	BrNO2C21H26 (1)
Stoich.:	ABC2D21E26 (1)
Weight, g/mol:	403.07757
ΔH_f, kcal/mol:	-48.87
Dipole, Da:	9.19
IP(EA), eV:	-8.09(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-cyano-4-[6-(2,6-dichlorophenyl)hexylsulfanyl]-3-hydroxybutanoate

Drug info:

PubChemData

Smile

CC[N+]1(CC[C@]([C@@H](C1)C(=O)C2=CC=CC=C2)(C3=CC=CC=C3)O)C.[Br-]

DOS

IR

Vibrations