Geometry & MOs

Info

ID:

49425

PubChem CID:

11533006

Reduced:

O2F3N3H20C27 (1)

Stoich.:

A2B3C3D20E27 (1)

Weight, g/mol:

475.220617

ΔHf, kcal/mol:

-102.15

Dipole, Da:

8.95

IP(EA), eV:

 -8.84(-1.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,6Z,9S,9aR,10R,11aS)-6-(ethylaminomethylidene)-1,5-dihydroxy-9-(methoxymethyl)-9a,11a-dimethyl-4,7-dioxo-2,3,3a,9,10,11-hexahydro-1H-indeno[4,5-h]isochromen-10-yl] acetate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)COCN2C=NC(=O)C3=C2N(C(=C3)C4=CC=CC=C4)C5=CC=CC(=C5)C(F)(F)F

DOS

IR

Vibrations