Geometry & MOs

Info

ID:	166665
PubChem CID:	74723147
Reduced:	O5N6H19C20 (1)
Stoich.:	A5B6C19D20 (1)
Weight, g/mol:	430.075406
ΔH_f, kcal/mol:	-63.36
Dipole, Da:	7.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.960575
Charge, e:	0

Chem-info

IUPAC name:

1-(4-chlorophenyl)-6-methoxy-2-(1,3-thiazol-2-yl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

Drug info:

PubChemData

Smile

C1CN2C(CN1C3=CC=CC=[NH+]3)C4(CC5=C2C=CC(=C5)[N+](=O)[O-])C(=O)NC(=O)NC4=O

DOS

IR

Vibrations