Geometry & MOs

Info

ID:	204881
PubChem CID:	80024688
Reduced:	NSC14H27 (1)
Stoich.:	ABC14D27 (1)
Weight, g/mol:	288.16602
ΔH_f, kcal/mol:	-42.06
Dipole, Da:	3.38
IP(EA), eV:	-8.66(0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[methyl-[[1-(sulfanylmethyl)cycloheptyl]methyl]amino]benzonitrile

Drug info:

PubChemData

Smile

CCC(CN1CCC2(CCCC2)CC1)CS

DOS

IR

Vibrations