Geometry & MOs

Info

ID:	234304
PubChem CID:	92298138
Reduced:	N2O4C19H22 (1)
Stoich.:	A2B4C19D22 (1)
Weight, g/mol:	259.025641
ΔH_f, kcal/mol:	-103.26
Dipole, Da:	2.07
IP(EA), eV:	-8.8(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-2-cyano-3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid

Drug info:

PubChemData

Smile

COC(=O)C1=CC2=C(N1C[C@@H](CN3CCCC3)O)C4=CC=CC=C4O2

DOS

IR

Vibrations