Geometry & MOs

Info

ID:	41525
PubChem CID:	8146137
Reduced:	O2N3C19H21 (1)
Stoich.:	A2B3C19D21 (1)
Weight, g/mol:	384.161997
ΔH_f, kcal/mol:	-30.48
Dipole, Da:	3.8
IP(EA), eV:	-9.03(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (3R)-1-[(5-methyl-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinolin-2-yl)methyl]piperidine-3-carboxylate

Drug info:

PubChemData

Smile

CCC(=O)N/N=C(/C)\CC(=O)NC1=CC=CC=C1C2=CC=CC=C2

DOS

IR

Vibrations