Geometry & MOs

Info

ID:	154304
PubChem CID:	56313717
Reduced:	FSN3O4H18C21 (1)
Stoich.:	ABC3D4E18F21 (1)
Weight, g/mol:	461.21147
ΔH_f, kcal/mol:	-100.04
Dipole, Da:	3.09
IP(EA), eV:	-8.95(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC(=CN=C1)OC2=C(C=C(C=C2)/C=C/C(=O)NC3=CC=C(C=C3)CS(=O)(=O)N)F

DOS

IR

Vibrations