Geometry & MOs

Info

ID:	41861
PubChem CID:	8147361
Reduced:	N2O4C17H28 (1)
Stoich.:	A2B4C17D28 (1)
Weight, g/mol:	420.12043
ΔH_f, kcal/mol:	-126.49
Dipole, Da:	4.21
IP(EA), eV:	-8.77(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC(=O)C1=CC(=C(C=C1)OC[C@@H](C[NH+]2CC[NH+](CC2)C)O)OC

DOS

IR

Vibrations