Geometry & MOs

Info

ID:	176482
PubChem CID:	76058189
Reduced:	BrO4C24H39 (1)
Stoich.:	AB4C24D39 (1)
Weight, g/mol:	407.173273
ΔH_f, kcal/mol:	-210.54
Dipole, Da:	3.34
IP(EA), eV:	-9.16(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[3-[(3-methylphenyl)methylidene]-9-oxo-1,2,4a,5,6,7,8,8a-octahydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid

Drug info:

PubChemData

Smile

CC(=CCC(C)(C)C(C=CC1C(CC(C1CC=CCCCC(=O)OC)Br)O)O)C

DOS

IR

Vibrations