Geometry & MOs

Info

ID:	309712
PubChem CID:	126555794
Reduced:	PN3O9C31H33 (1)
Stoich.:	AB3C9D31E33 (1)
Weight, g/mol:	403.21543
ΔH_f, kcal/mol:	-351.74
Dipole, Da:	1.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.222705
Charge, e:	0

Chem-info

IUPAC name:

N'-(2,3-dihydro-1,5-naphthyridin-4-yl)-4-(2-morpholin-4-ylethyl)piperazine-1-carbothiohydrazide

Drug info:

PubChemData

Smile

C[C@@H](C(=O)OCC1=CC=CC=C1)NP(=O)(OCC2C(C(C(O2)[N+]3=CC=CC(=C3)C(=O)N)O)O)OC4=CC=CC5=CC=CC=C54

DOS

IR

Vibrations