Geometry & MOs

Info

ID:	170370
PubChem CID:	75221948
Reduced:	O4N5C25H34 (1)
Stoich.:	A4B5C25D34 (1)
Weight, g/mol:	466.113333
ΔH_f, kcal/mol:	-124.38
Dipole, Da:	6.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.862061
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-5-phenyl-2,3,4a,7a-tetrahydro-1H-thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CN1C2=NC=[N+](C2C(=O)N(C1=O)C)CCCC(=O)N3CCC(CC3)CCC4=CC=C(C=C4)OC

DOS

IR

Vibrations