Geometry & MOs

Info

ID:	205786
PubChem CID:	80157504
Reduced:	SN5H13C15 (1)
Stoich.:	AB5C13D15 (1)
Weight, g/mol:	309.094726
ΔH_f, kcal/mol:	93.03
Dipole, Da:	4.57
IP(EA), eV:	-8.42(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3-fluoro-4-nitrophenyl)methyl]-4-methylsulfanylpiperidine-4-carbonitrile

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)N=C(N2)SC3=NC4=C(N3)C=C(C=C4)N

DOS

IR

Vibrations