Geometry & MOs

Info

ID:

168003

PubChem CID:

74911091

Reduced:

ClO4N8C24H25 (1)

Stoich.:

AB4C8D24E25 (1)

Weight, g/mol:

524.168729

ΔHf, kcal/mol:

10.1

Dipole, Da:

7.39

IP(EA), eV:

 -8.47(-2.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)N2C3C(CN2)C(=O)NC(N3)N4C(=CC(=N4)C)NC(=O)C5=C(C=CC(=C5)[N+](=O)[O-])Cl)C

DOS

IR

Vibrations