Geometry & MOs

Info

ID:	399246
PubChem CID:	135039119
Reduced:	O4C13H20 (1)
Stoich.:	A4B13C20 (1)
Weight, g/mol:	317.048857
ΔH_f, kcal/mol:	-109.58
Dipole, Da:	4.75
IP(EA), eV:	-10.24(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,2R)-1-(2-chlorophenyl)-2-nitro-2-propylsulfanylethyl] acetate

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@@H](C1(C)C)[C@H](C)C2C(=O)C(=O)OO2

DOS

IR

Vibrations