Geometry & MOs

Info

ID:

193199

PubChem CID:

78356033

Reduced:

ClN3O3H22C24 (1)

Stoich.:

AB3C3D22E24 (1)

Weight, g/mol:

546.187167

ΔHf, kcal/mol:

-12.06

Dipole, Da:

5.32

IP(EA), eV:

 -9.14(-1.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-(4-methylphenyl)-6-[2-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=CC=C(C2=NC(=O)C(C=C12)CCNC(=O)C3=C(ON=C3C4=CC=CC=C4Cl)C)C

DOS

IR

Vibrations