Geometry & MOs

Info

ID:	245798
PubChem CID:	103023986
Reduced:	ON4C16H16 (1)
Stoich.:	AB4C16D16 (1)
Weight, g/mol:	237.184112
ΔH_f, kcal/mol:	69.92
Dipole, Da:	5.48
IP(EA), eV:	-9.26(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(aminomethyl)-6-methyl-1-(1-methylpyrazol-4-yl)heptan-3-one

Drug info:

PubChemData

Smile

CN1C=C(C=N1)CCC(=O)C2=CN(N=C2)C3=CC=CC=C3

DOS

IR

Vibrations