Geometry & MOs

Info

ID:

190623

PubChem CID:

78032168

Reduced:

N2F3O4C24H25 (1)

Stoich.:

A2B3C4D24E25 (1)

Weight, g/mol:

526.222306

ΔHf, kcal/mol:

-286.17

Dipole, Da:

9.21

IP(EA), eV:

 -8.65(-0.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[[4-(1-methylsulfonylpiperidin-4-yl)oxyquinazolin-2-yl]methyl]-3-pyrazol-4-ylidene-3a,4,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-4-amine

Drug info:

PubChemData

Smile

C1CC2C(C1)NC3=CC=CC=C3C2C(CCC(=O)C4=CC=C(C=C4)OC(F)(F)F)(C(=O)O)N

DOS

IR

Vibrations