Geometry & MOs

Info

ID:	182613
PubChem CID:	76914422
Reduced:	BrClON3H7C12 (1)
Stoich.:	ABCD3E7F12 (1)
Weight, g/mol:	297.076786
ΔH_f, kcal/mol:	67.03
Dipole, Da:	6.02
IP(EA), eV:	-9.0(-2.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-chloro-4-[3-(dimethylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

C1=CC(=C2NC3=CC(C=NC3=N2)Br)C(=O)C=C1Cl

DOS

IR

Vibrations