Geometry & MOs

Info

ID:	33745
PubChem CID:	7887924
Reduced:	ON3S3H15C18 (1)
Stoich.:	AB3C3D15E18 (1)
Weight, g/mol:	386.1278
ΔH_f, kcal/mol:	72.09
Dipole, Da:	2.42
IP(EA), eV:	-8.58(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-fluoro-4-methoxybenzoate

Drug info:

PubChemData

Smile

CC1=NC2=C(C3=C(S2)CCC3)C(=N1)SCC4=COC(=N4)C5=CC=CS5

DOS

IR

Vibrations