Geometry & MOs

Info

ID:	135541
PubChem CID:	51889024
Reduced:	FSO2N4C25H33 (1)
Stoich.:	ABC2D4E25F33 (1)
Weight, g/mol:	401.291651
ΔH_f, kcal/mol:	-89.0
Dipole, Da:	4.84
IP(EA), eV:	-9.18(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(2R)-2-[4-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-ium-1-yl]-N-(2-methylphenyl)propanamide

Drug info:

PubChemData

Smile

C[C@]12CC[C@H](C1(C)C)C[C@H]2NC(=O)CSC3=NN=C(N3C[C@@H]4CCCO4)C5=CC=C(C=C5)F

DOS

IR

Vibrations