Geometry & MOs

Info

ID:	173540
PubChem CID:	75650415
Reduced:	ClN4O5H22C24 (1)
Stoich.:	AB4C5D22E24 (1)
Weight, g/mol:	309.073145
ΔH_f, kcal/mol:	-78.71
Dipole, Da:	7.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.107741
Charge, e:	-1

Chem-info

IUPAC name:

2-methylpropoxy-(4-methyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidin-5-ylidene)methanolate

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1NC(=O)NC2=CC(=CC=C2)OCC3=CC(=O)[NH+]4C=CC=CC4=N3)Cl)OC

DOS

IR

Vibrations