Geometry & MOs

Info

ID:

230546

PubChem CID:

87571318

Reduced:

ClSO8N14C46H59 (1)

Stoich.:

ABC8D14E46F59 (1)

Weight, g/mol:

329.073118

ΔHf, kcal/mol:

-173.49

Dipole, Da:

14.63

IP(EA), eV:

 -8.6(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[[(2S,3R)-3-(2-chlorophenyl)-2-(3-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole

Drug info:

PubChemData

Smile

CCC1=C2C(=NN1CCOC)C(=O)N=C(N2)C3=C(N=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC.COC1=C(C=C(C=C1)CNC2=NC(=NC=C2C(=O)NCC3=NC=CC=N3)N4CCC[C@H]4CO)Cl

DOS

IR

Vibrations