Geometry & MOs

Info

ID:

385095

PubChem CID:

134978306

Reduced:

O6H47C63 (1)

Stoich.:

A6B47C63 (1)

Weight, g/mol:

323.155515

ΔHf, kcal/mol:

121.7

Dipole, Da:

0.87

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 5.758032

Charge, e:

 0

Chem-info

IUPAC name:

(2S,5S)-3-methyl-1-methylsulfonyl-2-(phenylmethoxymethyl)-5-propan-2-yl-2,5-dihydropyrrole

Drug info:

PubChemData

Smile

COC1=C2C3=CC=CC=CC3=C(C2=C(C4=CC=CC=C41)OC)C5C(C5=C6C7=CC=CC=CC7=C8C6=C(C9=CC=CC=C9C8=[O+]C)OC)C1=C2C=CC=CC=C2C2=C(C3=CC=CC=C3C(=C12)OC)OC

DOS

IR

Vibrations