Geometry & MOs

Info

ID:	36552
PubChem CID:	8008505
Reduced:	ClNO3C17H19 (1)
Stoich.:	ABC3D17E19 (1)
Weight, g/mol:	278.143056
ΔH_f, kcal/mol:	-67.7
Dipole, Da:	7.88
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.040246
Charge, e:	0

Chem-info

IUPAC name:

4-fluoro-N-[(2S)-3-methyl-1-oxo-1-(prop-2-enylamino)butan-2-yl]benzamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C[NH2+]CC2=CC=C(C=C2)Cl)C(=O)OC

DOS

IR

Vibrations