Geometry & MOs

Info

ID:	174559
PubChem CID:	75784718
Reduced:	ClN2O2C19H23 (1)
Stoich.:	AB2C2D19E23 (1)
Weight, g/mol:	458.198777
ΔH_f, kcal/mol:	-83.2
Dipole, Da:	4.92
IP(EA), eV:	-8.62(0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinoline-6-carboxylate

Drug info:

PubChemData

Smile

C1CC2=CC=CC=C2N(C1)C(=O)C3CNC4CC(CCC4C3=O)Cl

DOS

IR

Vibrations