Geometry & MOs

Info

ID:	132628
PubChem CID:	51388435
Reduced:	S3O4N6C17H17 (1)
Stoich.:	A3B4C6D17E17 (1)
Weight, g/mol:	426.193691
ΔH_f, kcal/mol:	10.36
Dipole, Da:	3.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.813921
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carbonyl]piperidine-4-carboxylate

Drug info:

PubChemData

Smile

CCN1C(=CC=N1)C(=O)N[C@H]2[C@H]3N(C2=O)C(=C(CS3)CSC4=NN=C(S4)C)C(=O)[O-]

DOS

IR

Vibrations