Geometry & MOs

Info

ID:	414942
PubChem CID:	135087922
Reduced:	NSO5C16H23 (1)
Stoich.:	ABC5D16E23 (1)
Weight, g/mol:	309.121237
ΔH_f, kcal/mol:	-216.99
Dipole, Da:	11.13
IP(EA), eV:	-9.97(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4S)-1-[(5-carboxy-2-methoxyphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CC[C@@H]([C@H](C2)C(=O)O)O

DOS

IR

Vibrations