Geometry & MOs

Info

ID:	307215
PubChem CID:	125292473
Reduced:	ClN2O7H23C29 (1)
Stoich.:	AB2C7D23E29 (1)
Weight, g/mol:	410.177647
ΔH_f, kcal/mol:	-178.22
Dipole, Da:	2.82
IP(EA), eV:	-8.96(-1.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-1-[(4aR)-7-(2-methylphenyl)-4-oxo-4aH-thieno[3,2-d]pyrimidin-2-yl]-N-propylpiperidine-3-carboxamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)N[C@@H](CC1=C2C=C(C=CC2=NC1)O)C(=O)O)OC3=CC4=C(C=C3)C=C(C(=O)O4)C5=CC=C(C=C5)Cl

DOS

IR

Vibrations