Geometry & MOs

Info

ID:	302788
PubChem CID:	124395409
Reduced:	ClFSN2O3H20C23 (1)
Stoich.:	ABCD2E3F20G23 (1)
Weight, g/mol:	446.111401
ΔH_f, kcal/mol:	-93.53
Dipole, Da:	4.25
IP(EA), eV:	-8.56(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-[(E)-[1-(furan-2-ylmethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(N=C2N([C@H]1C3=CC(=CC=C3)OCC4=C(C=CC=C4Cl)F)C=CS2)C

DOS

IR

Vibrations