Geometry & MOs

Info

ID:	126357
PubChem CID:	50962072
Reduced:	OSN4H14C15 (1)
Stoich.:	ABC4D14E15 (1)
Weight, g/mol:	377.115775
ΔH_f, kcal/mol:	37.46
Dipole, Da:	0.81
IP(EA), eV:	-8.89(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]ethanone

Drug info:

PubChemData

Smile

C1CNCC2=C1C3=C(S2)N=CN(C3=O)CC4=CC=NC=C4

DOS

IR

Vibrations