Geometry & MOs

Info

ID:	67401
PubChem CID:	46506409
Reduced:	SN2O5C20H22 (1)
Stoich.:	AB2C5D20E22 (1)
Weight, g/mol:	441.135842
ΔH_f, kcal/mol:	-152.27
Dipole, Da:	4.21
IP(EA), eV:	-8.64(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl 2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl)amino]benzene-1,4-dicarboxylate

Drug info:

PubChemData

Smile

COC(=O)C1=CC(=C(C=C1)C(=O)OC)NC(=S)N(CCO)CC2=CC=CC=C2

DOS

IR

Vibrations