Geometry & MOs

Info

ID:	286966
PubChem CID:	104223686
Reduced:	O2F3N3C12H14 (1)
Stoich.:	A2B3C3D12E14 (1)
Weight, g/mol:	274.142976
ΔH_f, kcal/mol:	-201.21
Dipole, Da:	6.63
IP(EA), eV:	-9.37(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[2-[2-cyanoethyl(2-methylpropyl)amino]pyrimidin-5-yl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CCCN(CC(F)(F)F)C1=NC=C(C=N1)/C=C/C(=O)O

DOS

IR

Vibrations