Geometry & MOs

Info

ID:	172406
PubChem CID:	75504952
Reduced:	SO2N4C16H20 (1)
Stoich.:	AB2C4D16E20 (1)
Weight, g/mol:	314.101505
ΔH_f, kcal/mol:	-47.82
Dipole, Da:	8.95
IP(EA), eV:	-8.89(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-hydroxy-N-methyl-3-nitro-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]benzamide

Drug info:

PubChemData

Smile

CC1=CN=C(S1)C(C)CNC(=O)NC2=CC=C(C=C2)C(=O)NC

DOS

IR

Vibrations