Geometry & MOs

Info

ID:

227160

PubChem CID:

87560397

Reduced:

ClO2N7H22C25 (1)

Stoich.:

AB2C7D22E25 (1)

Weight, g/mol:

545.170845

ΔHf, kcal/mol:

103.1

Dipole, Da:

7.49

IP(EA), eV:

 -8.5(-1.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-[4-[5-(2-acetylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetaldehyde

Drug info:

PubChemData

Smile

C[C@@H](C1=CC2=C(C(=CC=C2)Cl)/C(=C/N=O)/N1)NC3=C4C(=NC=N3)N(C=N4)CC5=CC=C(C=C5)OC

DOS

IR

Vibrations