Geometry & MOs

Info

ID:	178974
PubChem CID:	76411668
Reduced:	N2S2O4C13H14 (1)
Stoich.:	A2B2C4D13E14 (1)
Weight, g/mol:	457.249605
ΔH_f, kcal/mol:	-98.34
Dipole, Da:	5.44
IP(EA), eV:	-9.34(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(1-benzylpiperidin-4-yl)ethyl]-7-chloro-9-methoxy-4a,5,6,7,8,8a,9,9a-octahydro-4H-pyrrolo[3,4-b]quinolin-1-one

Drug info:

PubChemData

Smile

COCC1=C(C=CS1)C2=C(N3C(C(C3=O)N)SC2)C(=O)O

DOS

IR

Vibrations