Geometry & MOs

Info

ID:	41763
PubChem CID:	8147053
Reduced:	SN2O3C19H20 (1)
Stoich.:	AB2C3D19E20 (1)
Weight, g/mol:	418.195309
ΔH_f, kcal/mol:	-99.06
Dipole, Da:	7.71
IP(EA), eV:	-8.6(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

CC1=CSC(=O)N1CCOC(=O)C2=CC3=C(C=C2)NC4=C3CCCC4

DOS

IR

Vibrations