Geometry & MOs

Info

ID:

32726

PubChem CID:

7847378

Reduced:

ClNC13H19 (1)

Stoich.:

ABC13D19 (1)

Weight, g/mol:

419.158886

ΔHf, kcal/mol:

9.06

Dipole, Da:

6.9

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.032658

Charge, e:

 0

Chem-info

IUPAC name:

2-(4-tert-butylphenyl)sulfanyl-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone

Drug info:

PubChemData

Smile

C1CCC(CC1)[NH2+]CC2=CC=C(C=C2)Cl

DOS

IR

Vibrations