Geometry & MOs

Info

ID:	372789
PubChem CID:	131304763
Reduced:	NSO2H11C12 (1)
Stoich.:	ABC2D11E12 (1)
Weight, g/mol:	217.121512
ΔH_f, kcal/mol:	-49.94
Dipole, Da:	9.09
IP(EA), eV:	-8.68(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(1-aminoethyl)phenyl]-5-methyl-1H-pyrazol-3-one

Drug info:

PubChemData

Smile

CC1=C2C(=CN1)CCC3=C2SC(=C3)C(=O)O

DOS

IR

Vibrations