Geometry & MOs

Info

ID:	423093
PubChem CID:	135118936
Reduced:	FN2O4C19H19 (1)
Stoich.:	AB2C4D19E19 (1)
Weight, g/mol:	417.170686
ΔH_f, kcal/mol:	-114.05
Dipole, Da:	1.96
IP(EA), eV:	-9.04(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4S)-4-benzyl-1-[(3-chloro-4-propan-2-yloxyphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C2=C(C(=NO2)N3C[C@H]4CC=CC[C@H]4C3)C(=O)O)F

DOS

IR

Vibrations