Geometry & MOs

Info

ID:	344355
PubChem CID:	127267531
Reduced:	N3O3C18H23 (1)
Stoich.:	A3B3C18D23 (1)
Weight, g/mol:	326.174276
ΔH_f, kcal/mol:	-44.98
Dipole, Da:	5.47
IP(EA), eV:	-9.06(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2-prop-2-enoxyphenyl)-[4-(triazol-1-yl)azepan-1-yl]methanone

Drug info:

PubChemData

Smile

CN1C=C(C=N1)CC2CN(C2)C(=O)C3=CC(=CC=C3)OCCOC

DOS

IR

Vibrations