Geometry & MOs

Info

ID:

376181

PubChem CID:

134222186

Reduced:

SN6O10C41H58 (1)

Stoich.:

AB6C10D41E58 (1)

Weight, g/mol:

510.088881

ΔHf, kcal/mol:

-315.45

Dipole, Da:

11.32

IP(EA), eV:

 -9.0(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-N-[(5-chloropyridin-2-yl)methyl]-2-methylbenzamide

Drug info:

PubChemData

Smile

CCC1C2[C@H]3[C@H](C(=N/C(=N\O[C@@H](C)C4=NN=C(S4)C5=CC=CC=N5)/[C@@H]3C(=O)O2)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)OC6[C@@H]([C@H](C[C@H](O6)C)N(C)C)O)(C)OC)C)C

DOS

IR

Vibrations