Geometry & MOs

Info

ID:	402050
PubChem CID:	135054039
Reduced:	N3O6C19H29 (1)
Stoich.:	A3B6C19D29 (1)
Weight, g/mol:	326.134051
ΔH_f, kcal/mol:	-259.16
Dipole, Da:	6.27
IP(EA), eV:	-9.49(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,2S)-2-(4-methylphenyl)sulfanylcyclohexyl] benzoate

Drug info:

PubChemData

Smile

C[C@H]([C@@H](C1=CC=CC=C1)NC(=O)OC)N(C(=O)OC(C)C)NC(=O)OC(C)C

DOS

IR

Vibrations