Geometry & MOs

Info

ID:

414755

PubChem CID:

135087717

Reduced:

O3N4C20H28 (1)

Stoich.:

A3B4C20D28 (1)

Weight, g/mol:

669.363868

ΔHf, kcal/mol:

-101.13

Dipole, Da:

4.39

IP(EA), eV:

 -8.79(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,9S,12S,15R)-9-benzyl-7-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-methyl-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,11,14-tetrone

Drug info:

PubChemData

Smile

C1CCC(CC1)N2CCN(CC2=O)C3=NC=C(C=C3)C(=O)N4CCOCC4

DOS

IR

Vibrations