Geometry & MOs

Info

ID:

425216

PubChem CID:

135125553

Reduced:

SF2O3N5H23C24 (1)

Stoich.:

AB2C3D5E23F24 (1)

Weight, g/mol:

537.155864

ΔHf, kcal/mol:

-74.67

Dipole, Da:

3.89

IP(EA), eV:

 -9.19(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[(Z)-2-[3-[(4aR,7aS)-2-amino-6-(5-fluoro-4-methoxy-6-methylpyrimidin-2-yl)-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-7a-yl]-4-fluorophenyl]-1-fluoroethenyl]pyridine-3-carbonitrile

Drug info:

PubChemData

Smile

CCOC(=O)N1C[C@H]2CSC(=N[C@]2(C1)C3=C(C=CC(=C3)/C=C(/C4=CN=C(C=N4)OCC#C)\F)F)N

DOS

IR

Vibrations