Geometry & MOs

Info

ID:	134453
PubChem CID:	51699051
Reduced:	ClN3O3C13H16 (1)
Stoich.:	AB3C3D13E16 (1)
Weight, g/mol:	469.173194
ΔH_f, kcal/mol:	-94.49
Dipole, Da:	6.06
IP(EA), eV:	-9.22(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

5-[(2R)-2-piperidin-1-ium-1-yl-2-(4-propan-2-ylphenyl)ethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione

Drug info:

PubChemData

Smile

C1C=CC[C@@H]([C@@H]1C(=O)NCCN2C=C(C=N2)Cl)C(=O)O

DOS

IR

Vibrations