Geometry & MOs

Info

ID:

307368

PubChem CID:

125299690

Reduced:

BrFOSN4H18C22 (1)

Stoich.:

ABCDE4F18G22 (1)

Weight, g/mol:

400.26136

ΔHf, kcal/mol:

43.48

Dipole, Da:

4.1

IP(EA), eV:

 -9.02(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,3S,7S,8S,8aS)-3,7-dimethyl-8-[2-[(2S)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

Drug info:

PubChemData

Smile

C1CN(CCN1C2=CC=CC=C2F)C3=NC(=O)[C@H]4C(=N3)C(=CS4)C5=CC=C(C=C5)Br

DOS

IR

Vibrations