Geometry & MOs

Info

ID:	170846
PubChem CID:	75285887
Reduced:	ClS2N3O4H19C21 (1)
Stoich.:	AB2C3D4E19F21 (1)
Weight, g/mol:	456.105174
ΔH_f, kcal/mol:	-88.33
Dipole, Da:	4.6
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.927724
Charge, e:	1

Chem-info

IUPAC name:

2-[2,4-dioxo-3-(2-thiophen-2-ylethyl)-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]-N-[(3-methoxyphenyl)methyl]acetamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)NC(=O)C[N+]2=C3C=CSC3C(=O)N(C2=O)CCC4=CC=CS4)Cl

DOS

IR

Vibrations