Geometry & MOs

Info

ID:	342622
PubChem CID:	127265782
Reduced:	ClN2O2H9C15 (1)
Stoich.:	AB2C2D9E15 (1)
Weight, g/mol:	346.072035
ΔH_f, kcal/mol:	12.34
Dipole, Da:	6.41
IP(EA), eV:	-9.85(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(3-carboxy-2-chlorophenyl)ethenyl]-4-propan-2-ylpyrimidine-5-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC(=C(C(=C1)C(=O)O)Cl)C=CC2=NC=C(C=C2)C#N

DOS

IR

Vibrations