Geometry & MOs

Info

ID:	443485
PubChem CID:	135259172
Reduced:	F3N3O4C13H18 (1)
Stoich.:	A3B3C4D13E18 (1)
Weight, g/mol:	496.250812
ΔH_f, kcal/mol:	-233.19
Dipole, Da:	6.81
IP(EA), eV:	-9.6(-1.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E,4E)-5-[(6-acetylthieno[2,3-d]pyrimidin-4-yl)amino]-N-(1-butan-2-ylcyclohexyl)-2,3-dimethyl-6-oxohepta-2,4-dienamide

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])NCCOCCOCCN

DOS

IR

Vibrations