Geometry & MOs

Info

ID:	398694
PubChem CID:	135034846
Reduced:	TiO4H34C41 (1)
Stoich.:	AB4C34D41 (1)
Weight, g/mol:	366.140199
ΔH_f, kcal/mol:	-20.58
Dipole, Da:	3.67
IP(EA), eV:	-6.8(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4aR,9aS)-9-(4-methylphenyl)sulfonyl-2,3,4,9a-tetrahydro-1H-carbazol-4a-yl]acetonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2(O[C@H]([C@@H](O2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)C(C5=CC=CC=C5)(C6=CC=CC=C6)O)C7=CC=CC=C7.[Ti]

DOS

IR

Vibrations