Geometry & MOs

Info

ID:	88580
PubChem CID:	49955513
Reduced:	ClN4O4H20C22 (1)
Stoich.:	AB4C4D20E22 (1)
Weight, g/mol:	620.02577
ΔH_f, kcal/mol:	-7.14
Dipole, Da:	3.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750293
Charge, e:	-1

Chem-info

IUPAC name:

ethyl 2-[(4-chlorophenyl)carbamoyl]-6-(2,3-dimethoxyphenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate;bromide

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)CNC2=CC=CC(=C2)C3=NC4=C(O3)C=CC=N4)OCC(=O)N.[Cl-]

DOS

IR

Vibrations