Geometry & MOs

Info

ID:

230564

PubChem CID:

87571372

Reduced:

FN2O7C50H53 (1)

Stoich.:

AB2C7D50E53 (1)

Weight, g/mol:

465.016379

ΔHf, kcal/mol:

-179.28

Dipole, Da:

5.28

IP(EA), eV:

 -9.0(-0.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

fluoroform;methyl 2-(3,3,12,12-tetraoxo-11-oxa-3lambda6,12lambda6-dithia-2-azatetracyclo[11.3.1.02,10.04,9]heptadeca-1(17),4,6,8,13,15-hexaen-10-yl)acetate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)CC2=C(N(N=C2O[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)COCC4=CC=CC=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)O)CC8CC8)C)F

DOS

IR

Vibrations