Geometry & MOs

Info

ID:

177461

PubChem CID:

76188119

Reduced:

NOC5H7 (6)

Stoich.:

ABC5D7 (6)

Weight, g/mol:

512.230267

ΔHf, kcal/mol:

-154.14

Dipole, Da:

2.84

IP(EA), eV:

 -8.37(0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[4-(3-chlorophenyl)piperazin-1-yl]-N-[6-(4-methoxyphenyl)-7-oxo-2,3,3a,4,5,7a-hexahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]propanamide

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2CCC3C(C2=O)NNC3NC(=O)CCN4CCN(CC4)CC5=C(C(=C(C=C5)OC)OC)OC

DOS

IR

Vibrations