Geometry & MOs

Info

ID:	34419
PubChem CID:	7969855
Reduced:	S2O3N5C17H21 (1)
Stoich.:	A2B3C5D17E21 (1)
Weight, g/mol:	388.103477
ΔH_f, kcal/mol:	7.99
Dipole, Da:	6.14
IP(EA), eV:	-8.41(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[[(E)-2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoate

Drug info:

PubChemData

Smile

CC1=CC(=C(N1C2=NOC(=C2)C)C)C(=O)CSC3=NN=C(S3)NCCOC

DOS

IR

Vibrations