Geometry & MOs

Info

ID:	137611
PubChem CID:	52234593
Reduced:	O2N3C19H28 (1)
Stoich.:	A2B3C19D28 (1)
Weight, g/mol:	329.210327
ΔH_f, kcal/mol:	-49.9
Dipole, Da:	6.35
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754861
Charge, e:	0

Chem-info

IUPAC name:

N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)N(CCC#N)C(=O)C[NH+]2CCC(CC2)CO)C

DOS

IR

Vibrations