Geometry & MOs

Info

ID:	424209
PubChem CID:	135121744
Reduced:	NNaI4O5H13C15 (1)
Stoich.:	ABC4D5E13F15 (1)
Weight, g/mol:	264.027725
ΔH_f, kcal/mol:	-164.82
Dipole, Da:	11.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.889388
Charge, e:	0

Chem-info

IUPAC name:

3-(2-chlorophenyl)-5-(trifluoromethyl)-1,4-dihydropyrazol-5-ol

Drug info:

PubChemData

Smile

C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@H](C(=O)O)N.O.[Na+]

DOS

IR

Vibrations