Geometry & MOs

Info

ID:	194427
PubChem CID:	78534388
Reduced:	S2O3N4H14C18 (1)
Stoich.:	A2B3C4D14E18 (1)
Weight, g/mol:	417.114314
ΔH_f, kcal/mol:	-9.05
Dipole, Da:	7.03
IP(EA), eV:	-9.28(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(2-chloro-6-fluorophenyl)prop-2-enoate

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC=C(C=C1)C#N)OC(=O)CSC2=NC=NC3=C2C=CS3

DOS

IR

Vibrations