Geometry & MOs

Info

ID:	137293
PubChem CID:	52184783
Reduced:	O2N3C23H31 (1)
Stoich.:	A2B3C23D31 (1)
Weight, g/mol:	420.276336
ΔH_f, kcal/mol:	-42.86
Dipole, Da:	4.54
IP(EA), eV:	-7.97(0.0)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[(2R)-4-[[5-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-4-ium-2-yl]ethanol

Drug info:

PubChemData

Smile

C[C@@H](CNC(=O)[C@H](C)OCC1=CC=CC=C1)N2CCN(CC2)C3=CC=CC=C3

DOS

IR

Vibrations