Geometry & MOs

Info

ID:	153571
PubChem CID:	56312821
Reduced:	FO2N5C23H24 (1)
Stoich.:	AB2C5D23E24 (1)
Weight, g/mol:	449.191483
ΔH_f, kcal/mol:	-18.38
Dipole, Da:	10.9
IP(EA), eV:	-9.11(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCC2=NN=C(N2CC1)CCNC(=O)/C=C/C3=CC(=C(C=C3)OC4=CN=CC=C4)F

DOS

IR

Vibrations