Geometry & MOs

Info

ID:

83954

PubChem CID:

49862821

Reduced:

O7C16H26 (3)

Stoich.:

A7B16C26 (3)

Weight, g/mol:

413.114234

ΔHf, kcal/mol:

-1026.54

Dipole, Da:

9.58

IP(EA), eV:

 -10.16(0.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 5-(4-chlorophenyl)-2-[(2E)-2-hydroxyimino-2-(4-methoxyphenyl)ethyl]pyrazole-3-carboxylate

Drug info:

PubChemData

Smile

C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O)OC[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)C(=O)O)O)C)[C@@](C)(CO)O)O)O)O)CO)O)O)O

DOS

IR

Vibrations