Geometry & MOs

Info

ID:	41772
PubChem CID:	8147083
Reduced:	ON3C22H27 (1)
Stoich.:	AB3C22D27 (1)
Weight, g/mol:	414.185138
ΔH_f, kcal/mol:	-6.96
Dipole, Da:	7.23
IP(EA), eV:	-8.95(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[(6-methoxycarbonyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]azanium

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)[C@H](C(C)C)N[C@H](C)C2=NC(=O)C3=CC=CC=C3N2

DOS

IR

Vibrations