Geometry & MOs

Info

ID:	305909
PubChem CID:	124974065
Reduced:	ClN3O5C24H24 (1)
Stoich.:	AB3C5D24E24 (1)
Weight, g/mol:	352.203845
ΔH_f, kcal/mol:	-127.31
Dipole, Da:	8.24
IP(EA), eV:	-8.86(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,4R,5R,6S,7S)-2,2,6-trimethyl-4-(4-phenoxyphenyl)-3-oxabicyclo[3.3.1]nonan-7-ol

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)[C@H]2CCCN2C3=NC=C(C(=N3)COC4=CC=CC=C4Cl)C(=O)O)OC

DOS

IR

Vibrations