Geometry & MOs

Info

ID:	191953
PubChem CID:	78207815
Reduced:	O3N4H17C18 (1)
Stoich.:	A3B4C17D18 (1)
Weight, g/mol:	261.973439
ΔH_f, kcal/mol:	-23.72
Dipole, Da:	2.95
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.172711
Charge, e:	0

Chem-info

IUPAC name:

2-(dichloromethyl)-6-ethyl-4aH-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CN1C2=NC(=[N+](C2C(=O)N(C1=O)C)C)OC3=CC4=CC=CC=C4C=C3

DOS

IR

Vibrations