Geometry & MOs

Info

ID:	421413
PubChem CID:	135115944
Reduced:	NSO5C18H25 (1)
Stoich.:	ABC5D18E25 (1)
Weight, g/mol:	385.076613
ΔH_f, kcal/mol:	-199.46
Dipole, Da:	4.26
IP(EA), eV:	-9.78(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4R)-4-hydroxy-1-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)thiophen-3-yl]sulfonylpiperidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)S(=O)(=O)N2CC[C@H]([C@@](C2)(CC3CC3)C(=O)O)O

DOS

IR

Vibrations