Geometry & MOs

Info

ID:	138582
PubChem CID:	52388532
Reduced:	O2N5C21H23 (1)
Stoich.:	A2B5C21D23 (1)
Weight, g/mol:	379.213401
ΔH_f, kcal/mol:	0.16
Dipole, Da:	4.14
IP(EA), eV:	-9.17(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-methoxy-4-[[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-ium-1-yl]methyl]phenol

Drug info:

PubChemData

Smile

CCC(=O)NC1=CC=CC(=C1)C(=O)N[C@H](CCN2C=NC=N2)C3=CC=CC=C3

DOS

IR

Vibrations