Geometry & MOs

Info

ID:	41973
PubChem CID:	8147992
Reduced:	NOC14H22 (1)
Stoich.:	ABC14D22 (1)
Weight, g/mol:	321.093583
ΔH_f, kcal/mol:	-17.61
Dipole, Da:	1.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756040
Charge, e:	0

Chem-info

IUPAC name:

(E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-(3-methylphenyl)prop-2-enenitrile

Drug info:

PubChemData

Smile

C[C@@H]1CCCC[NH+]1C[C@@H](C2=CC=CC=C2)O

DOS

IR

Vibrations