Geometry & MOs

Info

ID:	164879
PubChem CID:	74465011
Reduced:	ClN3O3H15C21 (1)
Stoich.:	AB3C3D15E21 (1)
Weight, g/mol:	415.131425
ΔH_f, kcal/mol:	10.82
Dipole, Da:	3.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.328793
Charge, e:	0

Chem-info

IUPAC name:

1-methyl-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]-1-[(4-oxo-2,3,4a,7a-tetrahydro-1H-thieno[3,2-d]pyrimidin-2-yl)methyl]urea

Drug info:

PubChemData

Smile

C1=CC2=C(C(=C1)C=CC(=O)OCC3=CC(=O)[NH+]4C=C(C=CC4=N3)Cl)N=CC=C2

DOS

IR

Vibrations