Geometry & MOs

Info

ID:

425485

PubChem CID:

135126505

Reduced:

SN7O7C53H69 (1)

Stoich.:

AB7C7D53E69 (1)

Weight, g/mol:

400.116939

ΔHf, kcal/mol:

-232.63

Dipole, Da:

8.14

IP(EA), eV:

 -8.6(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCC3CNC(=O)C(=O)N3CC4CCCN4CC(CC5CCCCC5)N6CC(N(C(=O)C6=O)CCC7=CC=CC=C7)CC8=CC=C(C=C8)O

DOS

IR

Vibrations