Geometry & MOs

Info

ID:

328012

PubChem CID:

126691729

Reduced:

N3O6C27H43 (2)

Stoich.:

A3B6C27D43 (2)

Weight, g/mol:

715.222938

ΔHf, kcal/mol:

-376.17

Dipole, Da:

18.4

IP(EA), eV:

 -8.32(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[3-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-imidazol-1-ylpyrimidin-5-yl]-4-methoxycyclohexa-2,4-dien-1-yl]-3-methylbenzoic acid

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@H]2C[C@@H](/C(=C\C=C\C=C\[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)C3CCCCN3C(=O)C(=O)[C@@]1(O2)O)C(C)C[C@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)N=C(N)/N=C(\N)/N(C)C

DOS

IR

Vibrations