Geometry & MOs

Info

ID:	446295
PubChem CID:	135273851
Reduced:	IN3O3C13H16 (1)
Stoich.:	AB3C3D13E16 (1)
Weight, g/mol:	360.20893
ΔH_f, kcal/mol:	-58.88
Dipole, Da:	5.47
IP(EA), eV:	-9.3(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[(1E,3E,4E,6E,8E,10Z)-11-methyl-3-prop-2-enylidenetrideca-1,4,6,8,10,12-hexaenyl]cyclohexa-1,5-dien-1-yl]acetic acid

Drug info:

PubChemData

Smile

COC1=NC(=CC(=N1)I)N2CC3CC2CC3C(=O)OC

DOS

IR

Vibrations