Geometry & MOs

Info

ID:	154174
PubChem CID:	56313577
Reduced:	FSN3O5H24C25 (1)
Stoich.:	ABC3D5E24F25 (1)
Weight, g/mol:	486.167889
ΔH_f, kcal/mol:	-135.85
Dipole, Da:	5.73
IP(EA), eV:	-9.45(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)-1-[4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

C1COCCN1S(=O)(=O)C2=CC=C(C=C2)CNC(=O)/C=C/C3=CC(=C(C=C3)OC4=CN=CC=C4)F

DOS

IR

Vibrations