Geometry & MOs

Info

ID:	46785
PubChem CID:	10527314
Reduced:	NO5C27H27 (1)
Stoich.:	AB5C27D27 (1)
Weight, g/mol:	445.192294
ΔH_f, kcal/mol:	-106.95
Dipole, Da:	5.96
IP(EA), eV:	-8.85(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3R,3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indol-3-yl]methanol

Drug info:

PubChemData

Smile

CCOCN1C(=C(C(C(=C1C2=CC=CC=C2)C(=O)O)C#CC3=CC=CC=C3)C(=O)OCC)C

DOS

IR

Vibrations