Geometry & MOs

Info

ID:

445534

PubChem CID:

135267738

Reduced:

BrO2S2F3N3H21C24 (1)

Stoich.:

AB2C2D3E3F21G24 (1)

Weight, g/mol:

638.181076

ΔHf, kcal/mol:

-138.04

Dipole, Da:

6.79

IP(EA), eV:

 -8.78(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(Z)-3-amino-5-[4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]phenyl]imino-2,2-dimethylpent-3-enenitrile

Drug info:

PubChemData

Smile

CC1=NC(=C(O1)C2=C(C=CC(=C2)Br)N=C/C=C(/C3(SCCS3)C)\N)C4=CC=C(C=C4)OC(F)(F)F

DOS

IR

Vibrations