Geometry & MOs

Info

ID:

135540

PubChem CID:

51888889

Reduced:

N3O4C22H27 (1)

Stoich.:

A3B4C22D27 (1)

Weight, g/mol:

472.230826

ΔHf, kcal/mol:

-125.92

Dipole, Da:

2.89

IP(EA), eV:

 -9.12(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[5-(4-fluorophenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(NC(=O)N[C@H]1C2=CC=C(O2)C)CN(C)[C@@H](C)C3=CC=CC=C3

DOS

IR

Vibrations