Geometry & MOs

Info

ID:	227862
PubChem CID:	87562742
Reduced:	ClON5C21H22 (1)
Stoich.:	ABC5D21E22 (1)
Weight, g/mol:	245.177964
ΔH_f, kcal/mol:	25.77
Dipole, Da:	3.91
IP(EA), eV:	-8.96(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-phenyl-2-propylazepane-1-carbaldehyde

Drug info:

PubChemData

Smile

CCN(C1=CC=CC(=C1)C)C(=O)C2=CC=C(C=C2)CNC3=CC(=NC(=N3)N)Cl

DOS

IR

Vibrations