Geometry & MOs

Info

ID:

414468

PubChem CID:

135087426

Reduced:

SO5N9C40H51 (1)

Stoich.:

AB5C9D40E51 (1)

Weight, g/mol:

404.222369

ΔHf, kcal/mol:

-113.33

Dipole, Da:

5.66

IP(EA), eV:

 -8.54(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-(dimethylamino)-5-(4-fluoro-3-methoxyphenyl)-1,2-oxazol-4-yl]-(4-ethyl-3,3-dimethylpiperazin-1-yl)methanone

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N(CCN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N1)CC3=CC=CC=C3)CC4=C(N(N=C4C)C5=CC=CC=C5)C)C)C)C(C)C

DOS

IR

Vibrations