Geometry & MOs

Info

ID:

425500

PubChem CID:

135126554

Reduced:

SN3O3C19H23 (1)

Stoich.:

AB3C3D19E23 (1)

Weight, g/mol:

601.195917

ΔHf, kcal/mol:

-54.23

Dipole, Da:

4.39

IP(EA), eV:

 -8.88(-1.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 2-benzamido-7a-[5-[(Z)-2-(5-cyanopyridin-2-yl)-2-fluoroethenyl]-2-fluorophenyl]-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazine-6-carboxylate

Drug info:

PubChemData

Smile

CC1=CC(=NNC2=CC=C(C=C2)S(=O)(=O)NC3CCCC3)C=C(C1=O)C

DOS

IR

Vibrations