Geometry & MOs

Info

ID:	421173
PubChem CID:	135115509
Reduced:	SN2O3C18H28 (1)
Stoich.:	AB2C3D18E28 (1)
Weight, g/mol:	355.153206
ΔH_f, kcal/mol:	-116.25
Dipole, Da:	5.66
IP(EA), eV:	-9.14(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(1S,5S)-9-(quinoline-2-carbonyl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]acetic acid

Drug info:

PubChemData

Smile

CO[C@@H]1C[C@@H](CC[C@@H]1O)C(=O)N2CCCN(CC2)CC3=CC=CS3

DOS

IR

Vibrations