Geometry & MOs

Info

ID:	141657
PubChem CID:	52909610
Reduced:	SO2N4C15H15 (1)
Stoich.:	AB2C4D15E15 (1)
Weight, g/mol:	477.205242
ΔH_f, kcal/mol:	55.1
Dipole, Da:	12.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.164928
Charge, e:	0

Chem-info

IUPAC name:

4-[(3S)-3-(2-methylphenyl)-5-(2-methyl-4-phenylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)[N-]S(=O)(=O)C2=CC=CN3C2=NN=C3C

DOS

IR

Vibrations