Geometry & MOs

Info

ID:	427212
PubChem CID:	135156140
Reduced:	Cl2N6H26C29 (1)
Stoich.:	A2B6C26D29 (1)
Weight, g/mol:	260.096106
ΔH_f, kcal/mol:	124.49
Dipole, Da:	3.25
IP(EA), eV:	-8.48(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-2-cyano-3-[5-fluoro-6-(1-methylcyclopropyl)pyridin-3-yl]but-2-enoic acid

Drug info:

PubChemData

Smile

CC1=CC=CC=C1CN2CCN(CC2)C3=NC=NC4=C3N=C(N4C5=CC=C(C=C5)Cl)C6=CC=CC=C6Cl

DOS

IR

Vibrations