Geometry & MOs

Info

ID:

167995

PubChem CID:

74910441

Reduced:

ClN2O2S4C15H15 (1)

Stoich.:

AB2C2D4E15F15 (1)

Weight, g/mol:

542.275387

ΔHf, kcal/mol:

-16.49

Dipole, Da:

1.7

IP(EA), eV:

 -8.59(-1.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-[1-(2,3-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide

Drug info:

PubChemData

Smile

CCCN1C2=C(C=C(C=C2)SC)SC1=NS(=O)(=O)C3=CC=C(S3)Cl

DOS

IR

Vibrations