Geometry & MOs

Info

ID:	152847
PubChem CID:	56311926
Reduced:	FO2N4C19H25 (1)
Stoich.:	AB2C4D19E25 (1)
Weight, g/mol:	439.22712
ΔH_f, kcal/mol:	-95.85
Dipole, Da:	5.72
IP(EA), eV:	-9.03(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (E)-3-[4-[[2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetyl]amino]phenyl]prop-2-enoate

Drug info:

PubChemData

Smile

CN1C(=CC(=O)N(C1=O)C)CN2CCCN(CC2)CC3=CC=CC=C3F

DOS

IR

Vibrations