Geometry & MOs

Info

ID:	143206
PubChem CID:	53164670
Reduced:	ON5C17H17 (1)
Stoich.:	AB5C17D17 (1)
Weight, g/mol:	321.15896
ΔH_f, kcal/mol:	51.97
Dipole, Da:	6.11
IP(EA), eV:	-8.47(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-(azepan-1-yl)pyrimidin-5-yl]-4-cyanobenzamide

Drug info:

PubChemData

Smile

C1CCN(CC1)C2=NC=C(C=N2)NC(=O)C3=CC=CC(=C3)C#N

DOS

IR

Vibrations