Geometry & MOs

Info

ID:	159102
PubChem CID:	57260157
Reduced:	Cl2N3O3H23C26 (1)
Stoich.:	A2B3C3D23E26 (1)
Weight, g/mol:	416.109205
ΔH_f, kcal/mol:	-3.7
Dipole, Da:	5.31
IP(EA), eV:	-8.84(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(8aR,12aS,13aS)-3-chloro-12-(3-chloropropylsulfonyl)-5,6,8,8a,9,10,11,12a,13,13a-decahydroisoquinolino[2,1-g][1,6]naphthyridine

Drug info:

PubChemData

Smile

CC(C1=NN(C(=C1)C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)OC)C(C4=CC=C(C=C4)Cl)C(=O)NO

DOS

IR

Vibrations