Geometry & MOs

Info

ID:	397808
PubChem CID:	135030763
Reduced:	O3C9H10 (2)
Stoich.:	A3B9C10 (2)
Weight, g/mol:	403.88881
ΔH_f, kcal/mol:	-221.39
Dipole, Da:	4.85
IP(EA), eV:	-9.74(-0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,2,2-trichloro-1-[(1S,2S,3R,6R)-2-methyl-3-[(1S)-2,2,2-trichloro-1-hydroxyethyl]-7-oxabicyclo[4.1.0]heptan-2-yl]ethanone

Drug info:

PubChemData

Smile

C[C@@]12CCC([C@H]([C@@H]1C(=O)O2)C3=CC=CC=C3)(C(=O)OC)C(=O)OC

DOS

IR

Vibrations