Geometry & MOs

Info

ID:	391485
PubChem CID:	135005630
Reduced:	H5N5Cl6C10 (1)
Stoich.:	A5B5C6D10 (1)
Weight, g/mol:	403.1606
ΔH_f, kcal/mol:	63.11
Dipole, Da:	2.78
IP(EA), eV:	-9.72(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,8S,9R)-8-methyl-10-(4-methylphenyl)sulfonyl-1-phenyl-10-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

Drug info:

PubChemData

Smile

C1=CN=C(N=C1C(Cl)(Cl)Cl)NC2=NC=CC(=N2)C(Cl)(Cl)Cl

DOS

IR

Vibrations