Geometry & MOs

Info

ID:	312286
PubChem CID:	126604131
Reduced:	O5N6C25H36 (1)
Stoich.:	A5B6C25D36 (1)
Weight, g/mol:	419.216869
ΔH_f, kcal/mol:	-108.32
Dipole, Da:	5.39
IP(EA), eV:	-8.87(-1.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[(6-amino-2-butoxy-5-nitropyrimidin-4-yl)-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]acetate

Drug info:

PubChemData

Smile

CCCCOC1=NC(=C(C(=N1)N(CC2=CC=CC(=C2)CCN3CCCC3)CC(=O)OCC)[N+](=O)[O-])N

DOS

IR

Vibrations