Geometry & MOs

Info

ID:	418371
PubChem CID:	135104390
Reduced:	NF2O4C21H23 (1)
Stoich.:	AB2C4D21E23 (1)
Weight, g/mol:	341.129694
ΔH_f, kcal/mol:	-221.12
Dipole, Da:	4.88
IP(EA), eV:	-9.13(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-3-propylpiperidine-3-carboxylic acid

Drug info:

PubChemData

Smile

COC1=C(C(=C(C=C1)F)CN2CC[C@]([C@@H](C2)O)(CC3=CC=CC=C3)C(=O)O)F

DOS

IR

Vibrations