Geometry & MOs

Info

ID:

325374

PubChem CID:

126682969

Reduced:

ClN3O6C29H38 (1)

Stoich.:

AB3C6D29E38 (1)

Weight, g/mol:

604.18965

ΔHf, kcal/mol:

-293.65

Dipole, Da:

3.79

IP(EA), eV:

 -8.97(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 4-[[7-bromo-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]methyl]piperazine-1-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=O)N1)CNC(=O)C2=CC(=C3C(=C2C)O[C@@](O3)(C)C4CCC(CC4)NC(=O)OC(C)(C)C)Cl)C

DOS

IR

Vibrations