Geometry & MOs

Info

ID:	245836
PubChem CID:	103024145
Reduced:	ON3C15H17 (1)
Stoich.:	AB3C15D17 (1)
Weight, g/mol:	238.113984
ΔH_f, kcal/mol:	22.62
Dipole, Da:	5.44
IP(EA), eV:	-8.68(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1-methylpyrazol-4-yl)-1-(2-methylthiolan-2-yl)propan-1-one

Drug info:

PubChemData

Smile

CN1C(=CC=N1)CCC(=O)C2=CC3=C(CCN3)C=C2

DOS

IR

Vibrations