Geometry & MOs

Info

ID:	187981
PubChem CID:	77649861
Reduced:	NOC26H36 (1)
Stoich.:	ABC26D36 (1)
Weight, g/mol:	299.109233
ΔH_f, kcal/mol:	-24.77
Dipole, Da:	6.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.864962
Charge, e:	0

Chem-info

IUPAC name:

5-methyl-4-oxo-2-(2-phenylethyl)-2,3,4a,7a-tetrahydro-1H-thieno[2,3-d]pyrimidine-6-carbonitrile

Drug info:

PubChemData

Smile

CC[N+]1(C2CCC3C4CCCC4(CCC3C2(C=CC1=O)C)C)C5=CC=CC=C5

DOS

IR

Vibrations