Geometry & MOs

Info

ID:	166674
PubChem CID:	74723213
Reduced:	O3N4H25C28 (1)
Stoich.:	A3B4C25D28 (1)
Weight, g/mol:	491.091784
ΔH_f, kcal/mol:	29.83
Dipole, Da:	5.92
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.059666
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)OC2=C(C(=O)[NH+]3C=CC=CC3=N2)C=C(C#N)C(=O)NCCC4=CC=CC=C4)C

DOS

IR

Vibrations