Geometry & MOs

Info

ID:	329338
PubChem CID:	126734958
Reduced:	ClN2O3C23H29 (1)
Stoich.:	AB2C3D23E29 (1)
Weight, g/mol:	466.172642
ΔH_f, kcal/mol:	-123.01
Dipole, Da:	8.98
IP(EA), eV:	-9.03(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxylic acid

Drug info:

PubChemData

Smile

CC(C1=CNC2=C1C(=CC=C2)Cl)C(CN3CCCC4(C3CCCC4)C(=O)O)C=O

DOS

IR

Vibrations