Geometry & MOs

Info

ID:	135814
PubChem CID:	51939831
Reduced:	ClN3O3C19H20 (1)
Stoich.:	AB3C3D19E20 (1)
Weight, g/mol:	387.131329
ΔH_f, kcal/mol:	-88.11
Dipole, Da:	6.57
IP(EA), eV:	-8.96(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[3-[[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]amino]phenyl]methyl-dimethylazanium

Drug info:

PubChemData

Smile

CC1=CN=C(C=C1)NC(=O)[C@H]2CCCN2C(=O)C3=C(C=CC(=C3)Cl)OC

DOS

IR

Vibrations