Geometry & MOs

Info

ID:	153697
PubChem CID:	56312991
Reduced:	FO3N4H25C26 (1)
Stoich.:	AB3C4D25E26 (1)
Weight, g/mol:	490.201634
ΔH_f, kcal/mol:	-53.35
Dipole, Da:	5.32
IP(EA), eV:	-8.57(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 6-[4-[(E)-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]pyridine-3-carboxylate

Drug info:

PubChemData

Smile

C1CN(CCN1C2=CC=CC=C2)C(=O)CNC(=O)/C=C/C3=CC(=C(C=C3)OC4=CN=CC=C4)F

DOS

IR

Vibrations