Geometry & MOs

Info

ID:	263962
PubChem CID:	103410454
Reduced:	BrON2C6H6 (2)
Stoich.:	ABC2D6E6 (2)
Weight, g/mol:	314.092101
ΔH_f, kcal/mol:	-10.3
Dipole, Da:	2.2
IP(EA), eV:	-8.9(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-[5-chloro-2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C(=C1)NC(=O)CN2C=CC(=N2)N)Br)Br

DOS

IR

Vibrations