Geometry & MOs

Info

ID:	297721
PubChem CID:	117626848
Reduced:	NSNa2O5C8H9 (1)
Stoich.:	ABC2D5E8F9 (1)
Weight, g/mol:	437.152161
ΔH_f, kcal/mol:	-332.53
Dipole, Da:	7.7
IP(EA), eV:	-8.87(0.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-cyanophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]propanoic acid

Drug info:

PubChemData

Smile

CC(=O)N1C(CSC1(C)C(=O)[O-])C(=O)[O-].[Na+].[Na+]

DOS

IR

Vibrations