Geometry & MOs

Info

ID:	421306
PubChem CID:	135115757
Reduced:	O5N6C26H36 (1)
Stoich.:	A5B6C26D36 (1)
Weight, g/mol:	369.252861
ΔH_f, kcal/mol:	-163.69
Dipole, Da:	7.04
IP(EA), eV:	-9.58(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(azepan-1-ylmethyl)-N-[1-(4-propyl-1,2,4-triazol-3-yl)ethyl]benzamide

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)NCCCN(CC2=CN(CCCOC3=C(C=CC(=C3)C)C(=O)N1)N=N2)C(=O)C4CCOCC4

DOS

IR

Vibrations