Geometry & MOs

Info

ID:	194027
PubChem CID:	78471281
Reduced:	N2O2C27H33 (1)
Stoich.:	A2B2C27D33 (1)
Weight, g/mol:	307.157229
ΔH_f, kcal/mol:	4.79
Dipole, Da:	1.45
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754533
Charge, e:	0

Chem-info

IUPAC name:

2-(ethylamino)-7-[3-(4-ethylphenyl)prop-2-enoyl]cyclohepta-2,4,6-trien-1-one

Drug info:

PubChemData

Smile

CCC1=CC=CC=C1N2CC[NH+](CC2)CC(COC3=CC=C(C=C3)C4=CC=CC=C4)O

DOS

IR

Vibrations