Geometry & MOs

Info

ID:	149863
PubChem CID:	53789542
Reduced:	Cl2N2O2C13H19 (1)
Stoich.:	A2B2C2D13E19 (1)
Weight, g/mol:	451.063604
ΔH_f, kcal/mol:	-9.22
Dipole, Da:	4.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.087572
Charge, e:	0

Chem-info

IUPAC name:

4-[4-(4-methylsulfanylphenyl)-1-prop-2-ynyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C([N+](=O)[O-])[N+](C)(CCCl)CCCl

DOS

IR

Vibrations