Geometry & MOs

Info

ID:	167302
PubChem CID:	74806507
Reduced:	O3N5C26H32 (1)
Stoich.:	A3B5C26D32 (1)
Weight, g/mol:	458.130516
ΔH_f, kcal/mol:	-10.41
Dipole, Da:	5.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.768343
Charge, e:	1

Chem-info

IUPAC name:

methyl 3-[(2-chlorobenzoyl)amino]-6-[(3-methylpiperidin-1-ium-1-yl)methyl]thieno[2,3-b]pyridine-2-carboxylate

Drug info:

PubChemData

Smile

CC(CC1=CC2=C(C=C1)OCO2)C[NH+]3CCC4=NN=C(N4CC3)CNC(=O)CC5=CC=CC=C5

DOS

IR

Vibrations