Geometry & MOs

Info

ID:	36383
PubChem CID:	8004842
Reduced:	O2N7C22H22 (1)
Stoich.:	A2B7C22D22 (1)
Weight, g/mol:	350.035912
ΔH_f, kcal/mol:	44.95
Dipole, Da:	7.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.764670
Charge, e:	0

Chem-info

IUPAC name:

2-(4H-3,1-benzothiazin-2-ylsulfanyl)-N-(2,4-difluorophenyl)acetamide

Drug info:

PubChemData

Smile

C1COCCN1C2=[NH+]C(=C3C(=C2C#N)C4=C(N=C3N)N(CC4=O)CC5=CC=CC=C5)N

DOS

IR

Vibrations