Geometry & MOs

Info

ID:	386512
PubChem CID:	134981992
Reduced:	CoB2C32H51 (1)
Stoich.:	AB2C32D51 (1)
Weight, g/mol:	409.134779
ΔH_f, kcal/mol:	-54.37
Dipole, Da:	33.68
IP(EA), eV:	-9.75(-5.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,3a,4-tetrahydroisoindole-5-carboxylate

Drug info:

PubChemData

Smile

B1(CC(C(C1)(C)C)(C)C)C2=C3CCCCCC3=C(CC2)B4CC(C(C4)(C)C)(C)C.C1=C[CH]C=C1.[Co]

DOS

IR

Vibrations