Geometry & MOs

Info

ID:	134289
PubChem CID:	51673202
Reduced:	N2O2C21H33 (1)
Stoich.:	A2B2C21D33 (1)
Weight, g/mol:	496.045674
ΔH_f, kcal/mol:	-83.86
Dipole, Da:	7.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755179
Charge, e:	0

Chem-info

IUPAC name:

1-[(3R,3aR,5R,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-5-methyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2,2-dichloropropan-1-one

Drug info:

PubChemData

Smile

C[C@H]1CCCC[C@@H]1NC(=O)C[NH+]2CCC(CC2)[C@@H](C3=CC=CC=C3)O

DOS

IR

Vibrations