Geometry & MOs

Info

ID:	255558
PubChem CID:	103132961
Reduced:	ON2C16H20 (1)
Stoich.:	AB2C16D20 (1)
Weight, g/mol:	245.083413
ΔH_f, kcal/mol:	-5.61
Dipole, Da:	4.96
IP(EA), eV:	-9.42(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-amino-1-(1-methylpyrazol-3-yl)-4-methylsulfonylbutan-1-one

Drug info:

PubChemData

Smile

C1=CC2=C(C=NC=C2)C(=C1)C(=O)CCCCCCN

DOS

IR

Vibrations