Geometry & MOs

Info

ID:	310371
PubChem CID:	126579337
Reduced:	SF3O3N4C54H60 (1)
Stoich.:	AB3C3D4E54F60 (1)
Weight, g/mol:	247.095691
ΔH_f, kcal/mol:	-130.17
Dipole, Da:	10.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 3.470142
Charge, e:	0

Chem-info

IUPAC name:

2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzamide

Drug info:

PubChemData

Smile

CCCC(C)N\1C2=C3C(=C(C=C2)N(CC)CC)C=CC=C3/C1=C\C=C\4/C5=CC=CC=C5C(=C4OS(=O)(=O)C(F)(F)F)/C=C/C6=[N+](C7=C8C6=CC=CC8=C(C=C7)N(CC)CC)C(C)CCC

DOS

IR

Vibrations