Geometry & MOs

Info

ID:

325373

PubChem CID:

126682963

Reduced:

BrN3O6C29H38 (1)

Stoich.:

AB3C6D29E38 (1)

Weight, g/mol:

559.244914

ΔHf, kcal/mol:

-283.19

Dipole, Da:

1.84

IP(EA), eV:

 -8.99(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[4-[(2R)-7-chloro-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2,4-dimethyl-1,3-benzodioxol-2-yl]cyclohexyl]carbamate

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)Br)C

DOS

IR

Vibrations