Geometry & MOs

Info

ID:	134094
PubChem CID:	51642910
Reduced:	O3N4C28H36 (1)
Stoich.:	A3B4C28D36 (1)
Weight, g/mol:	486.173049
ΔH_f, kcal/mol:	-10.15
Dipole, Da:	18.2
IP(EA), eV:	-6.31(-1.73)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(2S)-N-(3-chloro-4-methoxyphenyl)-2-[[4-phenyl-5-(piperidin-1-ium-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

CCC1=CC=CC=C1NC(=O)C[NH+]2CCN(CC2)C(=O)C[NH+](CC3=CC=CC=C3)CC4=CC=CO4

DOS

IR

Vibrations