Geometry & MOs

Info

ID:

181945

PubChem CID:

76817939

Reduced:

N6O6C55H72 (1)

Stoich.:

A6B6C55D72 (1)

Weight, g/mol:

426.208947

ΔHf, kcal/mol:

-187.67

Dipole, Da:

4.21

IP(EA), eV:

 -8.27(-0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[5-phenylmethoxy-7-(2-pyridin-2-ylethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]ethanethioamide

Drug info:

PubChemData

Smile

CC(C)C(CC(=O)C(C)NC(=O)OC(C)(C)C)C(=O)N1CCCC1CC2=CN(C3=CC=CC=C32)CC#CC#CCN4C=C(C5=CC=CC=C54)CC6CCCN6C(=O)C(C(C)C)NC(=O)C(C)C

DOS

IR

Vibrations