Geometry & MOs

Info

ID:	343843
PubChem CID:	127267019
Reduced:	ON3C16H23 (1)
Stoich.:	AB3C16D23 (1)
Weight, g/mol:	313.19026
ΔH_f, kcal/mol:	-27.47
Dipole, Da:	4.62
IP(EA), eV:	-8.09(0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-methyl-3-[[(4-phenyl-1,2,4-triazol-3-yl)methylamino]methyl]azepan-2-one

Drug info:

PubChemData

Smile

C1CN(CC1CN2CCC(C2)C(=O)N)C3=CC=CC=C3

DOS

IR

Vibrations