Geometry & MOs

Info

ID:	156125
PubChem CID:	56369230
Reduced:	INO5C17H18 (1)
Stoich.:	ABC5D17E18 (1)
Weight, g/mol:	411.194677
ΔH_f, kcal/mol:	-134.12
Dipole, Da:	4.71
IP(EA), eV:	-8.62(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-(5-benzyl-2-hydroxybenzoyl)-1,4-diazepan-1-yl]benzonitrile

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)CNC(=O)C2=CC(=C(C=C2I)OC)OC)O

DOS

IR

Vibrations