Geometry & MOs

Info

ID:	173563
PubChem CID:	75653559
Reduced:	ClSN4O5H16C21 (1)
Stoich.:	ABC4D5E16F21 (1)
Weight, g/mol:	472.060818
ΔH_f, kcal/mol:	-54.02
Dipole, Da:	5.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.839833
Charge, e:	0

Chem-info

IUPAC name:

[4-[(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)methyl]phenyl] 4-chlorobenzenesulfonate

Drug info:

PubChemData

Smile

CC1=C(C(=NN1)[O-])C(=C2C(=NNC2=O)C)C3=CC=C(C=C3)OS(=O)(=O)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations