Geometry & MOs

Info

ID:	366855
PubChem CID:	127320543
Reduced:	NOC13H25 (1)
Stoich.:	ABC13D25 (1)
Weight, g/mol:	236.163711
ΔH_f, kcal/mol:	-88.12
Dipole, Da:	3.63
IP(EA), eV:	-9.11(1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-methylazepan-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one

Drug info:

PubChemData

Smile

CCC(C)(C)C(=O)N1CCCCCC1C

DOS

IR

Vibrations