Geometry & MOs

Info

ID:	417355
PubChem CID:	135092608
Reduced:	O2S2N3C16H19 (1)
Stoich.:	A2B2C3D16E19 (1)
Weight, g/mol:	313.098394
ΔH_f, kcal/mol:	-25.66
Dipole, Da:	5.5
IP(EA), eV:	-8.92(-0.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4S)-1-(2,4-dimethylphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CNC1=NC(=CS1)C(=O)N2CCC3(CC2)C4=C(CCO3)SC=C4

DOS

IR

Vibrations