Geometry & MOs

Info

ID:

427670

PubChem CID:

135161074

Reduced:

O3F5N6C19H19 (1)

Stoich.:

A3B5C6D19E19 (1)

Weight, g/mol:

392.187321

ΔHf, kcal/mol:

-286.15

Dipole, Da:

2.57

IP(EA), eV:

 -8.98(-1.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-(1-aminoethenyl)-2-[2-[(2-fluorophenyl)methyl]-3-methylidene-1H-1,2,4-triazol-5-yl]-5-methyl-6-methylidene-7H-pyrrolo[2,3-d]pyrimidin-4-amine

Drug info:

PubChemData

Smile

COC(=NCC1=CC=CC=C1F)/C=C(/C2=NC=C(C(=N2)NCC(C(=O)N)(C(F)(F)F)O)F)\N

DOS

IR

Vibrations