Geometry & MOs

Info

ID:	136132
PubChem CID:	51985382
Reduced:	SN2O2H16C24 (1)
Stoich.:	AB2C2D16E24 (1)
Weight, g/mol:	503.211687
ΔH_f, kcal/mol:	54.5
Dipole, Da:	2.25
IP(EA), eV:	-8.76(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

methyl 4-(4-benzylpiperazin-4-ium-1-yl)-3-[(4-methylbenzoyl)carbamothioylamino]benzoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)C3=NC4=C(O3)C=CC(=C4)NC(=O)C5=CC=CS5

DOS

IR

Vibrations