Geometry & MOs

Info

ID:

165339

PubChem CID:

74534808

Reduced:

O4N7C26H31 (1)

Stoich.:

A4B7C26D31 (1)

Weight, g/mol:

479.183651

ΔHf, kcal/mol:

-42.15

Dipole, Da:

4.92

IP(EA), eV:

 -8.51(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-chloro-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]benzamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations