Geometry & MOs

Info

ID:	386817
PubChem CID:	134983033
Reduced:	SO2H16C18 (1)
Stoich.:	AB2C16D18 (1)
Weight, g/mol:	493.264835
ΔH_f, kcal/mol:	-11.27
Dipole, Da:	5.73
IP(EA), eV:	-9.44(-0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S,4R,5S)-N-(1,3-benzodioxol-5-ylmethyl)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethynyl-4-phenylmethoxycyclohexan-1-amine

Drug info:

PubChemData

Smile

C1[C@H]2C/C(=C/S(=O)(=O)C3=CC=CC=C3)/[C@H]2C4=CC=CC=C41

DOS

IR

Vibrations