Geometry & MOs

Info

ID:	439171
PubChem CID:	135228936
Reduced:	O6N8H20C25 (1)
Stoich.:	A6B8C20D25 (1)
Weight, g/mol:	321.24565
ΔH_f, kcal/mol:	-3.3
Dipole, Da:	11.23
IP(EA), eV:	-9.32(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(E)-2-[6-[4-(3-methylphenyl)pentan-2-yl]cyclohexa-1,5-dien-1-yl]prop-1-enyl]ethanimine

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)N2C(=CC(=O)N2)NC(=O)NC3=C4C=CC=NC4=C(C=C3)OC5=C(C(=NC=C5)N)[N+](=O)[O-]

DOS

IR

Vibrations