Geometry & MOs

Info

ID:	154233
PubChem CID:	56313639
Reduced:	FO3N5C22H22 (1)
Stoich.:	AB3C5D22E22 (1)
Weight, g/mol:	393.185255
ΔH_f, kcal/mol:	5.02
Dipole, Da:	3.76
IP(EA), eV:	-8.88(-1.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one

Drug info:

PubChemData

Smile

C1CN(CCN(C1)C(=O)C2=CN(N=C2)C3=CC=C(C=C3)[N+](=O)[O-])CC4=CC=CC=C4F

DOS

IR

Vibrations