Geometry & MOs

Info

ID:	307105
PubChem CID:	125267589
Reduced:	ClFSO4N5H23C27 (1)
Stoich.:	ABCD4E5F23G27 (1)
Weight, g/mol:	381.241627
ΔH_f, kcal/mol:	-39.22
Dipole, Da:	4.89
IP(EA), eV:	-9.43(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-oxo-2-propan-2-ylisoquinoline-4-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1C(=O)N=C2N=N[C@H](S2)CC(=O)N/N=C\C3=CC(=C(C(=C3)Cl)OCC4=CC=CC=C4F)OC

DOS

IR

Vibrations