Geometry & MOs

Info

ID:	424637
PubChem CID:	135123452
Reduced:	NO4H6C8 (2)
Stoich.:	AB4C6D8 (2)
Weight, g/mol:	308.117922
ΔH_f, kcal/mol:	-164.89
Dipole, Da:	1.94
IP(EA), eV:	-8.77(-2.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[3-(chloromethyl)-4-methylphenyl]-2,2-dimethyl-3-prop-2-ynoxypropanoate

Drug info:

PubChemData

Smile

C1=CC2=C(C(=C1)OCC(=O)O)[N+](=O)C3=C(N2[O-])C(=CC=C3)OCC(=O)O

DOS

IR

Vibrations