Geometry & MOs

Info

ID:	192276
PubChem CID:	78251915
Reduced:	S2N4O4H13C19 (1)
Stoich.:	A2B4C4D13E19 (1)
Weight, g/mol:	464.096141
ΔH_f, kcal/mol:	-10.58
Dipole, Da:	3.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.971221
Charge, e:	0

Chem-info

IUPAC name:

2-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

Drug info:

PubChemData

Smile

C=CCN1C(=O)C(=C2C3=CC=CC=C3N(C2=O)CC(=O)[O-])SC1=NC4=NC=CS4

DOS

IR

Vibrations