Geometry & MOs

Info

ID:	193291
PubChem CID:	78370968
Reduced:	O2N3C21H22 (1)
Stoich.:	A2B3C21D22 (1)
Weight, g/mol:	452.150285
ΔH_f, kcal/mol:	-0.11
Dipole, Da:	3.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.168342
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCC1=C([N+](=C2N=C3C=CC=CC3N2C1=O)CCC4=CC=CC=C4)O

DOS

IR

Vibrations