Geometry & MOs

Info

ID:

429460

PubChem CID:

135169509

Reduced:

ON5H31C50 (1)

Stoich.:

AB5C31D50 (1)

Weight, g/mol:

558.114249

ΔHf, kcal/mol:

247.94

Dipole, Da:

3.22

IP(EA), eV:

 -8.28(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[5-chloro-6-(triazol-2-yl)pyridin-3-yl]-1-[5-ethenyl-4-methyl-6-[(2R)-4-oxooxolan-2-yl]pyridin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=NC(=NC(=N2)C3=CC=C(C=C3)C4=CC=C(C=C4)N5C6=C(C=CC7=CC=CC=C76)C8=C5C9=C(C=C8)N=C(O9)C1=CC=CC=C1)C1=CC=CC=C1

DOS

IR

Vibrations