Geometry & MOs

Info

ID:	169822
PubChem CID:	75155353
Reduced:	ClN2O4C25H27 (1)
Stoich.:	AB2C4D25E27 (1)
Weight, g/mol:	493.219927
ΔH_f, kcal/mol:	-125.69
Dipole, Da:	3.69
IP(EA), eV:	-8.72(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-[(2-fluorophenyl)methylidene]-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]thiazin-3-one

Drug info:

PubChemData

Smile

COC1=CC=CC(=C1)C=C2C(=O)N(C3CCCCC3O2)CC(=O)NCC4=CC=C(C=C4)Cl

DOS

IR

Vibrations