Geometry & MOs

Info

ID:	138529
PubChem CID:	52380511
Reduced:	ON4C19H35 (1)
Stoich.:	AB4C19D35 (1)
Weight, g/mol:	334.273262
ΔH_f, kcal/mol:	-8.63
Dipole, Da:	6.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752344
Charge, e:	0

Chem-info

IUPAC name:

2-[1-[1-[(2S)-2,6-dimethylhept-5-enyl]piperidin-4-yl]triazol-4-yl]propan-2-ol

Drug info:

PubChemData

Smile

C[C@@H](CCC=C(C)C)C[NH+]1CCC(CC1)N2C=C(N=N2)C(C)(C)O

DOS

IR

Vibrations