Geometry & MOs

Info

ID:	188296
PubChem CID:	77695447
Reduced:	ISN3O4C16H16 (1)
Stoich.:	ABC3D4E16F16 (1)
Weight, g/mol:	379.262363
ΔH_f, kcal/mol:	-70.84
Dipole, Da:	1.99
IP(EA), eV:	-8.94(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-benzyl-6-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one

Drug info:

PubChemData

Smile

CC(CN1C2=C(C=CC3=C2C=C(S3)I)C=N1)N.C(=CC(=O)O)C(=O)O

DOS

IR

Vibrations