Geometry & MOs

Info

ID:	59687
PubChem CID:	24893673
Reduced:	BrN2F3H13C15 (1)
Stoich.:	AB2C3D13E15 (1)
Weight, g/mol:	313.166938
ΔH_f, kcal/mol:	-99.79
Dipole, Da:	3.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.092725
Charge, e:	2

Chem-info

IUPAC name:

[(E)-amino-[[3-chloro-4-(3-methylbutoxy)phenyl]methylazaniumylidene]methyl]-(diaminomethylidene)azanium

Drug info:

PubChemData

Smile

C/[NH+]=C(\C1=CC(=CC=C1)C(F)(F)F)/NC2=CC=C(C=C2)Br

DOS

IR

Vibrations