Geometry & MOs

Info

ID:	149306
PubChem CID:	53788978
Reduced:	ClN2O2F3H12C15 (1)
Stoich.:	AB2C2D3E12F15 (1)
Weight, g/mol:	396.23006
ΔH_f, kcal/mol:	-135.29
Dipole, Da:	3.71
IP(EA), eV:	-9.09(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 2-[[4-methoxy-3-(2-phenylethoxy)phenyl]methylidene]heptanoate

Drug info:

PubChemData

Smile

CCNC1=C(C=CC=C1[N+](=O)[O-])C2=C(C=C(C=C2)C(F)(F)F)Cl

DOS

IR

Vibrations