Geometry & MOs

Info

ID:

308162

PubChem CID:

125317209

Reduced:

BrNO2C12H12 (1)

Stoich.:

ABC2D12E12 (1)

Weight, g/mol:

537.309038

ΔHf, kcal/mol:

-27.91

Dipole, Da:

1.55

IP(EA), eV:

 -9.55(-1.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,2R,4aR,5R,8aS)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(2R)-2-(5-oxo-2H-furan-4-yl)-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate

Drug info:

PubChemData

Smile

CCOC(=O)C1=C2C=C(C=CC2=N[C@H]1C)Br

DOS

IR

Vibrations