Geometry & MOs

Info

ID:	192213
PubChem CID:	78246538
Reduced:	NSO6H26C29 (1)
Stoich.:	ABC6D26E29 (1)
Weight, g/mol:	439.156577
ΔH_f, kcal/mol:	-117.53
Dipole, Da:	11.46
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.832771
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=O)NC(CSCC3=CC=CC=C3)C(=O)[O-])CC4=CC=CC=C4

DOS

IR

Vibrations