Geometry & MOs

Info

ID:	136133
PubChem CID:	51985383
Reduced:	SO3N4C28H31 (1)
Stoich.:	AB3C4D28E31 (1)
Weight, g/mol:	470.198777
ΔH_f, kcal/mol:	-32.47
Dipole, Da:	8.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.060740
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-(4-ethylpiperazin-1-yl)-3-[(2-methoxybenzoyl)carbamothioylamino]benzoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)OC)N3CC[NH+](CC3)CC4=CC=CC=C4

DOS

IR

Vibrations