Geometry & MOs

Info

ID:

333897

PubChem CID:

127252449

Reduced:

N4O4C23H28 (1)

Stoich.:

A4B4C23D28 (1)

Weight, g/mol:

449.20386

ΔHf, kcal/mol:

-146.48

Dipole, Da:

6.07

IP(EA), eV:

 -8.97(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3aS,8aR)-1-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)acetyl]-2-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one

Drug info:

PubChemData

Smile

CC1=CC(=NC(=O)N1CC(=O)N2[C@@H]3CCCC(=O)N[C@H]3C[C@@H]2C4=CC=C(C=C4)OC)C

DOS

IR

Vibrations