Geometry & MOs

Info

ID:	37608
PubChem CID:	8022592
Reduced:	NSO5C14H16 (1)
Stoich.:	ABC5D14E16 (1)
Weight, g/mol:	311.082744
ΔH_f, kcal/mol:	-162.53
Dipole, Da:	5.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754937
Charge, e:	0

Chem-info

IUPAC name:

(3R)-1-(4-acetylphenyl)sulfonylpiperidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CCC[C@H](C2)C(=O)[O-]

DOS

IR

Vibrations