Geometry & MOs

Info

ID:	85850
PubChem CID:	49879732
Reduced:	SCl2N4O5H16C24 (1)
Stoich.:	AB2C4D5E16F24 (1)
Weight, g/mol:	382.10842
ΔH_f, kcal/mol:	-22.36
Dipole, Da:	7.86
IP(EA), eV:	-8.89(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-(3-chlorophenyl)-2-cyano-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(=O)NC2=CC=CC(=C2)C3=CSC(=N3)NC(=O)C4=C(C=C(C=C4)Cl)Cl)[N+](=O)[O-]

DOS

IR

Vibrations