Geometry & MOs

Info

ID:	154004
PubChem CID:	56313364
Reduced:	N3O4C19H25 (1)
Stoich.:	A3B4C19D25 (1)
Weight, g/mol:	443.175753
ΔH_f, kcal/mol:	-120.47
Dipole, Da:	4.57
IP(EA), eV:	-9.28(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C(=NO1)C)C(C)C(=O)OC2=CC=C(C=C2)N(C)C(=O)NC(C)C

DOS

IR

Vibrations