Geometry & MOs

Info

ID:

168000

PubChem CID:

74911088

Reduced:

O4N8C25H28 (1)

Stoich.:

A4B8C25D28 (1)

Weight, g/mol:

504.223351

ΔHf, kcal/mol:

11.31

Dipole, Da:

7.3

IP(EA), eV:

 -8.38(-1.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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]-4-methyl-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-])C)C

DOS

IR

Vibrations