Geometry & MOs

Info

ID:	133014
PubChem CID:	51461592
Reduced:	SN4O6C16H17 (1)
Stoich.:	AB4C6D16E17 (1)
Weight, g/mol:	452.036434
ΔH_f, kcal/mol:	-144.27
Dipole, Da:	2.32
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.791266
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

Drug info:

PubChemData

Smile

CCN1C(=CC=N1)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)C)C(=O)[O-]

DOS

IR

Vibrations