Geometry & MOs

Info

ID:	204974
PubChem CID:	80038468
Reduced:	NSO2F4C12H15 (1)
Stoich.:	ABC2D4E12F15 (1)
Weight, g/mol:	259.132077
ΔH_f, kcal/mol:	-284.36
Dipole, Da:	5.62
IP(EA), eV:	-9.87(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(2-methylazepan-1-yl)-2-nitrobenzonitrile

Drug info:

PubChemData

Smile

CS(=O)(=O)CCCC(C1=C(C=CC(=C1)C(F)(F)F)F)N

DOS

IR

Vibrations