Geometry & MOs

Info

ID:	41733
PubChem CID:	8147002
Reduced:	ClN3O4C14H18 (1)
Stoich.:	AB3C4D14E18 (1)
Weight, g/mol:	387.149087
ΔH_f, kcal/mol:	-90.68
Dipole, Da:	3.35
IP(EA), eV:	-9.45(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

methyl 5-methyl-2-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate

Drug info:

PubChemData

Smile

C[C@@H]1CN(C[C@H](O1)C)CC(=O)NC2=C(C=C(C=C2)Cl)[N+](=O)[O-]

DOS

IR

Vibrations