Geometry & MOs

Info

ID:	297723
PubChem CID:	117626880
Reduced:	ClOSN2H9C13 (1)
Stoich.:	ABCD2E9F13 (1)
Weight, g/mol:	465.183461
ΔH_f, kcal/mol:	25.74
Dipole, Da:	8.08
IP(EA), eV:	-9.15(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[2-[(3R)-3-aminopiperidin-1-yl]-4-oxo-7-[[(3S)-oxolan-3-yl]oxymethyl]thieno[3,2-d]pyrimidin-3-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CC2=CC3=C(S2)C(=O)N=C(N3)Cl

DOS

IR

Vibrations