Geometry & MOs

Info

ID:	439375
PubChem CID:	135229148
Reduced:	NO3C16H17 (1)
Stoich.:	AB3C16D17 (1)
Weight, g/mol:	398.256943
ΔH_f, kcal/mol:	-61.35
Dipole, Da:	4.99
IP(EA), eV:	-8.46(-0.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[[5-[4-(1,3-benzodioxol-5-yl)butyl]-2-ethylpyridin-4-yl]amino]hexan-1-ol

Drug info:

PubChemData

Smile

CC1=C(C(=O)C=CN1CCC=O)OCC2=CC=CC=C2

DOS

IR

Vibrations