Geometry & MOs

Info

ID:	298021
PubChem CID:	117646996
Reduced:	NSO2C8H15 (1)
Stoich.:	ABC2D8E15 (1)
Weight, g/mol:	374.190675
ΔH_f, kcal/mol:	-16.17
Dipole, Da:	3.77
IP(EA), eV:	-9.14(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[[(2S)-2,5-dimethylpiperazin-1-yl]methyl]-4-(4-fluorophenyl)quinoline-2-carbonitrile

Drug info:

PubChemData

Smile

CCCSC(C[N+](=O)[O-])C1CC1

DOS

IR

Vibrations