Geometry & MOs

Info

ID:

16954

PubChem CID:

481052

Reduced:

SF2O2N8H20C26 (1)

Stoich.:

AB2C2D8E20F26 (1)

Weight, g/mol:

546.139799

ΔHf, kcal/mol:

18.63

Dipole, Da:

7.41

IP(EA), eV:

 -9.17(-1.64)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N'-cyano-4-[3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxothieno[3,2-d]pyrimidin-6-yl]benzenecarboximidamide

Drug info:

PubChemData

Smile

C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C=NC4=C(C3=O)SC(=C4)C5=CC=C(C=C5)C(=NC#N)N

DOS

IR

Vibrations