Geometry & MOs

Info

ID:	167285
PubChem CID:	74803128
Reduced:	OSN4C24H37 (1)
Stoich.:	ABC4D24E37 (1)
Weight, g/mol:	404.164854
ΔH_f, kcal/mol:	-16.37
Dipole, Da:	7.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756967
Charge, e:	0

Chem-info

IUPAC name:

N-[[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-pyridin-2-ylprop-2-enamide

Drug info:

PubChemData

Smile

CC1=CC(=NC(=N1)SC2CC([NH+](C2)CC3=CCC(CC3)C(=C)C)C(=O)NC(C)C)C

DOS

IR

Vibrations