Geometry & MOs

Info

ID:	42020
PubChem CID:	8148157
Reduced:	ClSN3O3C20H23 (1)
Stoich.:	ABC3D3E20F23 (1)
Weight, g/mol:	416.065807
ΔH_f, kcal/mol:	-80.3
Dipole, Da:	18.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.789240
Charge, e:	1

Chem-info

IUPAC name:

(3-chlorophenyl)methyl-methyl-[(1S)-1-(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl]azanium

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(C2=C(S1)N=C(NC2=O)[C@H](C)[NH+](C)CC3=CC(=CC=C3)Cl)C

DOS

IR

Vibrations