Geometry & MOs

Info

ID:	132370
PubChem CID:	51350404
Reduced:	ClO3H19C22 (1)
Stoich.:	AB3C19D22 (1)
Weight, g/mol:	322.12388
ΔH_f, kcal/mol:	-73.28
Dipole, Da:	6.47
IP(EA), eV:	-9.18(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,3aS,7aR)-3a-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C2=CC=CC(=C2)COC3=CC=C(C=C3)CCC(=O)O)Cl

DOS

IR

Vibrations