Geometry & MOs

Info

ID:	139245
PubChem CID:	52497591
Reduced:	ClO2N3C20H24 (1)
Stoich.:	AB2C3D20E24 (1)
Weight, g/mol:	396.154135
ΔH_f, kcal/mol:	-36.65
Dipole, Da:	5.27
IP(EA), eV:	-9.51(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]methanone

Drug info:

PubChemData

Smile

C1CC[C@@H]2[C@@H](C1)CCCN2C(=O)CCC3=NC(=NO3)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations