Geometry & MOs

Info

ID:	320464
PubChem CID:	126661296
Reduced:	ClFNOH17C21 (1)
Stoich.:	ABCDE17F21 (1)
Weight, g/mol:	346.179361
ΔH_f, kcal/mol:	-0.78
Dipole, Da:	4.33
IP(EA), eV:	-9.35(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-3-[6-(methylamino)pyridin-3-yl]-5-[(E)-(2-oxoazepan-3-ylidene)methyl]benzonitrile

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1C2=CC(=C(C=C2)Cl)F)C#C)/C=C/3\CCCNC3=O

DOS

IR

Vibrations