Geometry & MOs

Info

ID:	445250
PubChem CID:	135265509
Reduced:	FNSO6H18C23 (1)
Stoich.:	ABCD6E18F23 (1)
Weight, g/mol:	421.05249
ΔH_f, kcal/mol:	-187.54
Dipole, Da:	10.46
IP(EA), eV:	-8.71(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-methoxy-5-[methyl-(2-oxo-3,4,8,8a-tetrahydrochromen-4-yl)amino]phenyl] 2-bromoacetate

Drug info:

PubChemData

Smile

CN(C1=CC(=C(C=C1)OC)OS(=O)(=O)C2=CC=C(C=C2)F)C3=CC(=O)OC4=CC=CC=C43

DOS

IR

Vibrations