Geometry & MOs

Info

ID:	429403
PubChem CID:	135169426
Reduced:	N2O4H52C61 (1)
Stoich.:	A2B4C52D61 (1)
Weight, g/mol:	194.02469
ΔH_f, kcal/mol:	51.35
Dipole, Da:	2.86
IP(EA), eV:	-7.96(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-chloro-4a,8a-dihydro-1,7-naphthyridine-3-carbaldehyde

Drug info:

PubChemData

Smile

C=CC(=O)OCCCC1(C2=C(C=CC(=C2)C3=CC=C(C=C3)N(C4=CC=CC=C4)C5=CC=CC=C5)C6=C1C=C(C=C6)C7=CC=C(C=C7)N(C8=CC=CC=C8)C9=CC=CC=C9)CCCOC(=O)C=C

DOS

IR

Vibrations