Geometry & MOs

Info

ID:	396602
PubChem CID:	135028826
Reduced:	SN2O3H18C19 (1)
Stoich.:	AB2C3D18E19 (1)
Weight, g/mol:	434.130028
ΔH_f, kcal/mol:	-58.1
Dipole, Da:	8.44
IP(EA), eV:	-8.79(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-2-(5-methoxy-1,3-benzothiazol-2-yl)-3H-isoindol-1-one

Drug info:

PubChemData

Smile

CC1(CC(=C(C(=O)C1)C2C3=CC=CC=C3C(=O)N2C4=NC=CS4)O)C

DOS

IR

Vibrations