Geometry & MOs

Info

ID:

321730

PubChem CID:

126666902

Reduced:

ClFO3N6C18H24 (1)

Stoich.:

ABC3D6E18F24 (1)

Weight, g/mol:

428.178373

ΔHf, kcal/mol:

-113.11

Dipole, Da:

6.88

IP(EA), eV:

 -9.41(-1.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[(3R,4R)-4-hydroxyoxan-3-yl]amino]-N-[(3,5,6-trifluorocyclohex-3-en-1-yl)methyl]-3a,4-dihydro-1H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

Drug info:

PubChemData

Smile

C1C[C@H]([C@H]([C@@H]1NC2C3C(=NNC3=NC=N2)C(=O)NCC4CC(C=C(C4)F)Cl)O)O

DOS

IR

Vibrations