Geometry & MOs

Info

ID:

426351

PubChem CID:

135143548

Reduced:

S2O4N5C36H41 (1)

Stoich.:

A2B4C5D36E41 (1)

Weight, g/mol:

528.175516

ΔHf, kcal/mol:

-55.55

Dipole, Da:

2.14

IP(EA), eV:

 -8.92(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-3-ethenyl-3-[2-fluoro-5-[(Z)-2-fluoro-2-[5-(2-pyrazol-1-ylethoxy)pyrazin-2-yl]ethenyl]phenyl]-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

Drug info:

PubChemData

Smile

CCN1C2=C(C(=C(C=C2)[C@H](C3=CC(=C(S3)C)CN4C[C@@H](CC5=C(S4(=O)=O)C=CC=N5)C)C(C)(C)C(=O)OCC6=CC=CC=C6)C)N=N1

DOS

IR

Vibrations