Geometry & MOs

Info

ID:	242479
PubChem CID:	96100325
Reduced:	O3N5C17H19 (1)
Stoich.:	A3B5C17D19 (1)
Weight, g/mol:	330.115047
ΔH_f, kcal/mol:	-27.6
Dipole, Da:	6.98
IP(EA), eV:	-9.39(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3R)-2,3-dihydro-1-benzothiophen-3-yl]-[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)morpholin-4-yl]methanone

Drug info:

PubChemData

Smile

CC1=NC(=NN1)[C@H]2CN(CCO2)C(=O)[C@@H](C)OC3=CC=C(C=C3)C#N

DOS

IR

Vibrations