Geometry & MOs

Info

ID:	31412
PubChem CID:	855687
Reduced:	O3N6C16H18 (1)
Stoich.:	A3B6C16D18 (1)
Weight, g/mol:	339.140533
ΔH_f, kcal/mol:	28.54
Dipole, Da:	3.36
IP(EA), eV:	-9.29(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-6-methylquinoline-3-carbonitrile

Drug info:

PubChemData

Smile

C1CN(CCN1CC2=NN=NN2CC3=CC=CO3)C(=O)C4=CC=CO4

DOS

IR

Vibrations