Geometry & MOs

Info

ID:

83665

PubChem CID:

49859770

Reduced:

F2O3N8C36H40 (1)

Stoich.:

A2B3C8D36E40 (1)

Weight, g/mol:

459.246832

ΔHf, kcal/mol:

-64.66

Dipole, Da:

5.09

IP(EA), eV:

 -8.34(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 4-cyclohexyl-1-methylazepane-4-carboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid

Drug info:

PubChemData

Smile

CC[C@H](C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OC([C@@H]5C[C@@H](OC5)CN6C=NC=N6)C7=C(C=C(C=C7)F)F

DOS

IR

Vibrations