Geometry & MOs

Info

ID:	223992
PubChem CID:	85336673
Reduced:	SO3N4C22H28 (1)
Stoich.:	AB3C4D22E28 (1)
Weight, g/mol:	429.066238
ΔH_f, kcal/mol:	-48.69
Dipole, Da:	5.64
IP(EA), eV:	-8.81(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[[1-(4-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methylideneamino]carbamothioylamino]benzoic acid

Drug info:

PubChemData

Smile

CC1CN(C(CN1C(C2=CC=C(C=C2)C(=O)NCC(=O)O)C3=NC=CS3)C)CC=C

DOS

IR

Vibrations