Geometry & MOs

Info

ID:	192282
PubChem CID:	78252300
Reduced:	BrON4H16C21 (1)
Stoich.:	ABC4D16E21 (1)
Weight, g/mol:	450.104956
ΔH_f, kcal/mol:	145.45
Dipole, Da:	2.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.888582
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C2C3C(C(C([NH+]3C=CC2=C1)C(=O)N)C4=CC=C(C=C4)Br)(C#N)C#N

DOS

IR

Vibrations