Geometry & MOs

Info

ID:

449131

PubChem CID:

135296222

Reduced:

F3O3N6H27C29 (1)

Stoich.:

A3B3C6D27E29 (1)

Weight, g/mol:

541.139545

ΔHf, kcal/mol:

-138.25

Dipole, Da:

10.1

IP(EA), eV:

 -8.84(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[5-[(3R,6R)-3-[2-(difluoromethoxy)phenyl]-11-fluoro-2,8-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),7,10,12-tetraen-12-yl]pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide

Drug info:

PubChemData

Smile

C[C@H]1[C@@H]2[C@H]1C3=NC4=C(N3[C@H]2C5=CC=CC=C5OC(F)F)C=C(C(=C4)F)C6=CN=C(N=C6)N7CCN(CC7)CC(=O)O

DOS

IR

Vibrations