Geometry & MOs

Info

ID:	393198
PubChem CID:	135019701
Reduced:	N2O7C26H36 (1)
Stoich.:	A2B7C26D36 (1)
Weight, g/mol:	346.139137
ΔH_f, kcal/mol:	-290.56
Dipole, Da:	5.52
IP(EA), eV:	-8.89(0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S)-1-(2-phenylethynyl)-6-(phenylsulfanylmethyl)bicyclo[3.2.1]octan-3-one

Drug info:

PubChemData

Smile

C[C@H]1/C=C(/[C@H](CC(=O)NC2=CC(=CC(=C2)C/C(=C/C=C/[C@H]([C@@H](C[C@@H]1OC(=O)N)O)OC)/C)O)O)\C

DOS

IR

Vibrations