Geometry & MOs

Info

ID:	56711
PubChem CID:	22388574
Reduced:	ClN3O3C21H22 (1)
Stoich.:	AB3C3D21E22 (1)
Weight, g/mol:	460.243853
ΔH_f, kcal/mol:	-71.54
Dipole, Da:	8.64
IP(EA), eV:	-9.38(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(NZ)-N-[(2,6-dimethylphenyl)-(4-fluoroanilino)methylidene]-N'-(4-fluorophenyl)azepane-1-carboximidamide

Drug info:

PubChemData

Smile

CC1=NC2=C(N1CC3=C(C=C(C=C3)OCC4CCCC4)Cl)N=C(C=C2)C(=O)O

DOS

IR

Vibrations