Geometry & MOs

Info

ID:	135615
PubChem CID:	51902557
Reduced:	ON4C22H35 (1)
Stoich.:	AB4C22D35 (1)
Weight, g/mol:	370.273262
ΔH_f, kcal/mol:	5.7
Dipole, Da:	3.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.806352
Charge, e:	0

Chem-info

IUPAC name:

2-[(2R)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl]ethanol

Drug info:

PubChemData

Smile

CCN1C(=C(C(=N1)C)C[NH+]2CCN([C@@H](C2)CCO)CC3=CC=CC=C3C)C

DOS

IR

Vibrations