Geometry & MOs

Info

ID:	69101
PubChem CID:	46518448
Reduced:	SO4N5H23C25 (1)
Stoich.:	AB4C5D23E25 (1)
Weight, g/mol:	298.086604
ΔH_f, kcal/mol:	23.09
Dipole, Da:	5.76
IP(EA), eV:	-8.67(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

prop-2-enyl (E)-2-cyano-3-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]prop-2-enoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C(=NN=C2SCCC(=O)NC3=CC=CC=C3[N+](=O)[O-])C4=CC=C(C=C4)OC

DOS

IR

Vibrations