Geometry & MOs

Info

ID:	138818
PubChem CID:	52430739
Reduced:	OSN6C20H27 (1)
Stoich.:	ABC6D20E27 (1)
Weight, g/mol:	398.188881
ΔH_f, kcal/mol:	64.95
Dipole, Da:	10.36
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.813484
Charge, e:	0

Chem-info

IUPAC name:

N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]-2-[(2R)-2-methylpiperidin-1-yl]acetamide

Drug info:

PubChemData

Smile

CCC1=NN=C2N1N=C(S2)C3=CC(=C(C=C3)C)NC(=O)C[NH+]4CCCC[C@H]4C

DOS

IR

Vibrations