Geometry & MOs

Info

ID:

444971

PubChem CID:

135264131

Reduced:

BrFNO3H21C22 (1)

Stoich.:

ABCD3E21F22 (1)

Weight, g/mol:

520.220951

ΔHf, kcal/mol:

-95.5

Dipole, Da:

3.13

IP(EA), eV:

 -8.86(-0.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (1S,4aS,7aS)-1-(2-amino-3-phenylpropanoyl)oxy-7-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)COC2=CC(=C(C=C2)Br)O[C@@H](CN)C3=CC=C(C=C3)OCF

DOS

IR

Vibrations