Geometry & MOs

Info

ID:

161032

PubChem CID:

57390573

Reduced:

FN6O16C58H95 (1)

Stoich.:

AB6C16D58E95 (1)

Weight, g/mol:

484.199822

ΔHf, kcal/mol:

-779.85

Dipole, Da:

17.42

IP(EA), eV:

 -8.9(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-hydroxy-N-[7-(4-methoxyanilino)-8-methyl-2-oxochromen-3-yl]-3-(3-methylbut-2-enyl)benzamide

Drug info:

PubChemData

Smile

CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)OC(=O)CCNCCNC3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)NCCO)C5CC5)F)(C)OC)C)O[C@H]6[C@@H]([C@H](C[C@H](O6)C)N(C)C)O)(C)O)C)C)C)O)(C)O

DOS

IR

Vibrations