Geometry & MOs

Info

ID:	311914
PubChem CID:	126599390
Reduced:	PCl2N3O7C18H22 (1)
Stoich.:	AB2C3D7E18F22 (1)
Weight, g/mol:	294.230728
ΔH_f, kcal/mol:	-263.18
Dipole, Da:	7.4
IP(EA), eV:	-9.38(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1-acetylazepan-4-yl)-1-(azocan-1-yl)ethanone

Drug info:

PubChemData

Smile

CCOC(=O)C(OC[C@@H]1[C@@H]2[C@H]([C@@H](O1)N3C=NC4=C(N=C(C=C43)Cl)Cl)OC(O2)(C)C)P=O

DOS

IR

Vibrations