Geometry & MOs

Info

ID:

423034

PubChem CID:

135118816

Reduced:

O7N9C44H59 (1)

Stoich.:

A7B9C44D59 (1)

Weight, g/mol:

319.225977

ΔHf, kcal/mol:

-241.42

Dipole, Da:

12.8

IP(EA), eV:

 -8.4(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@H](CN(CC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)OC)CC(C)C)CC3=CNC4=CC=CC=C43)C(=O)CCC5=CC=NN5C)C(C)C

DOS

IR

Vibrations