Geometry & MOs

Info

ID:	438263
PubChem CID:	135227991
Reduced:	BrOF2N5H14C18 (1)
Stoich.:	ABC2D5E14F18 (1)
Weight, g/mol:	405.14158
ΔH_f, kcal/mol:	-27.03
Dipole, Da:	8.36
IP(EA), eV:	-8.81(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E,4Z,6E)-2-bromo-4-N-[oxan-4-yl(pyridin-2-yl)methyl]nona-2,4,6-triene-4,5-diamine

Drug info:

PubChemData

Smile

CC(=O)NC1=C(C=C(C=N1)Br)NC(C2=C(C=CC=N2)F)C3=C(C=CC=N3)F

DOS

IR

Vibrations