Geometry & MOs

Info

ID:	419478
PubChem CID:	135108261
Reduced:	FN3O4C18H22 (1)
Stoich.:	AB3C4D18E22 (1)
Weight, g/mol:	332.196074
ΔH_f, kcal/mol:	-134.34
Dipole, Da:	5.37
IP(EA), eV:	-9.18(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]-1,4-diazepan-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone

Drug info:

PubChemData

Smile

CN(C)[C@@H]1CCC[C@H]1NC2=NOC(=C2C(=O)O)C3=CC(=C(C=C3)F)OC

DOS

IR

Vibrations