Geometry & MOs

Info

ID:

135364

PubChem CID:

51860307

Reduced:

BrN2O2H17C18 (1)

Stoich.:

AB2C2D17E18 (1)

Weight, g/mol:

401.084104

ΔHf, kcal/mol:

-37.89

Dipole, Da:

1.03

IP(EA), eV:

 -8.6(-0.45)

Spin(Sz, S2):

 None, None

Charge, e:

 -1

Chem-info

IUPAC name:

2-[2-[[(3aR,6aR)-3-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethoxy]acetate

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C)N[C@@H]2CC(=O)N(C2=O)C3=CC=CC=C3Br

DOS

IR

Vibrations