Geometry & MOs

Info

ID:

447812

PubChem CID:

135285952

Reduced:

O2F3N4H21C25 (1)

Stoich.:

A2B3C4D21E25 (1)

Weight, g/mol:

541.139545

ΔHf, kcal/mol:

-108.97

Dipole, Da:

6.77

IP(EA), eV:

 -9.12(-0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[5-[(3R,4S,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

CC(C)(C1=NC=C(C=N1)C2=CC3=C(C=C2F)N=C4N3[C@@H]([C@H]5[C@@H]4C5)C6=CC=CC=C6OC(F)F)O

DOS

IR

Vibrations