Geometry & MOs

Info

ID:	165346
PubChem CID:	74535587
Reduced:	ClFO2N4H21C27 (1)
Stoich.:	ABC2D4E21F27 (1)
Weight, g/mol:	465.043572
ΔH_f, kcal/mol:	22.86
Dipole, Da:	5.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.132266
Charge, e:	-1

Chem-info

IUPAC name:

2-(3-chloro-4-fluorophenyl)imino-6-[(2-ethoxy-4-nitrophenyl)carbamoyl]-5,6-dihydro-1,3-thiazin-4-olate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)N2C(=O)C3=C[NH+](C=C(C3=N2)C(=O)NCC4=CC=CC=C4Cl)CC5=CC=C(C=C5)F

DOS

IR

Vibrations