Geometry & MOs

Info

ID:	432097
PubChem CID:	135172229
Reduced:	F3O3N5C25H38 (1)
Stoich.:	A3B3C5D25E38 (1)
Weight, g/mol:	400.236208
ΔH_f, kcal/mol:	-234.77
Dipole, Da:	11.65
IP(EA), eV:	-8.85(-0.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (E)-3-[4-[2-methylpropyl(spiro[3.3]heptan-2-yl)amino]-3-nitrophenyl]but-2-enoate

Drug info:

PubChemData

Smile

CC(C)CN(C1CCOCC1)C2=C(C=C(C=C2)C(C)CC(=O)NOC)NC(=NC(=NC)C(F)(F)F)C

DOS

IR

Vibrations