Geometry & MOs

Info

ID:

187594

PubChem CID:

77595342

Reduced:

SN2F3O4H14C21 (1)

Stoich.:

AB2C3D4E14F21 (1)

Weight, g/mol:

420.089283

ΔHf, kcal/mol:

-203.54

Dipole, Da:

8.25

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.208834

Charge, e:

 0

Chem-info

IUPAC name:

4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-(hydroxymethyl)-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CCC2=CC3=CC(=C(C=C3C=C2)O)N4C(=O)C(=O)N=[S-]4=O)C(F)(F)F

DOS

IR

Vibrations