Geometry & MOs

Info

ID:

167987

PubChem CID:

74909663

Reduced:

O3N7C26H31 (1)

Stoich.:

A3B7C26D31 (1)

Weight, g/mol:

470.146244

ΔHf, kcal/mol:

-29.7

Dipole, Da:

9.63

IP(EA), eV:

 -8.43(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C3C(CN2)C(=O)NC(N3)N4C(=CC(=N4)C)NC(=O)C5=CC=C(C=C5)OC(C)C

DOS

IR

Vibrations