Geometry & MOs

Info

ID:	139230
PubChem CID:	52494636
Reduced:	SN3O3C23H28 (1)
Stoich.:	AB3C3D23E28 (1)
Weight, g/mol:	378.180424
ΔH_f, kcal/mol:	-50.2
Dipole, Da:	4.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.173343
Charge, e:	0

Chem-info

IUPAC name:

N-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl]-4-(1,2,4-triazol-1-yl)benzamide

Drug info:

PubChemData

Smile

C[C@H](C1=CC=C(C=C1)S(=O)(=O)N)[NH+](C)CC(=O)N[C@@H](C)C2=CC=CC3=CC=CC=C32

DOS

IR

Vibrations