Geometry & MOs

Info

ID:	79720
PubChem CID:	49830126
Reduced:	ClN3O4H18C22 (1)
Stoich.:	AB3C4D18E22 (1)
Weight, g/mol:	400.180721
ΔH_f, kcal/mol:	-84.4
Dipole, Da:	11.02
IP(EA), eV:	-9.42(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)ethyl-[2-(3-methoxyanilino)-2-oxoethyl]-methylazanium

Drug info:

PubChemData

Smile

CC1=C(C=C2C=CC(=CC2=N1)OC)C(=O)OC(C)C(=O)NC3=CC(=C(C=C3)C#N)Cl

DOS

IR

Vibrations