Geometry & MOs

Info

ID:

192986

PubChem CID:

78332297

Reduced:

FSN2O4C21H23 (1)

Stoich.:

ABC2D4E21F23 (1)

Weight, g/mol:

531.191581

ΔHf, kcal/mol:

-144.62

Dipole, Da:

6.45

IP(EA), eV:

 -9.04(-1.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methylidene]-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]thiazin-3-one

Drug info:

PubChemData

Smile

CC1=C(C2=NC(=O)C(C=C2C=C1)CN(CCCO)S(=O)(=O)C3=CC=C(C=C3)F)C

DOS

IR

Vibrations