Geometry & MOs

Info

ID:	417278
PubChem CID:	135091914
Reduced:	O2N4C21H24 (1)
Stoich.:	A2B4C21D24 (1)
Weight, g/mol:	341.129694
ΔH_f, kcal/mol:	-17.43
Dipole, Da:	5.25
IP(EA), eV:	-9.07(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CN(N=C1)CCC(=O)N2C[C@H]([C@@H](C2)O)CC3=NC4=CC=CC=C4C=C3

DOS

IR

Vibrations