Geometry & MOs

Info

ID:	242458
PubChem CID:	96100246
Reduced:	O4N5C13H17 (1)
Stoich.:	A4B5C13D17 (1)
Weight, g/mol:	332.130697
ΔH_f, kcal/mol:	-54.46
Dipole, Da:	8.29
IP(EA), eV:	-9.39(-0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

Drug info:

PubChemData

Smile

CC1=CC(=NO1)OCC(=O)N2CCO[C@@H](C2)C3=NNC(=N3)C

DOS

IR

Vibrations