Geometry & MOs

Info

ID:	134190
PubChem CID:	51660266
Reduced:	ClFSN2O3H18C21 (1)
Stoich.:	ABCD2E3F18G21 (1)
Weight, g/mol:	419.151944
ΔH_f, kcal/mol:	-93.57
Dipole, Da:	4.43
IP(EA), eV:	-8.83(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-(3-fluorophenyl)-3-[4-methyl-3-[(4-oxo-1H-pyrido[1,2-a]pyrimidin-5-ium-2-yl)methoxy]phenyl]urea

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CN2[C@H](NC3=CC=CC=C3S2(=O)=O)C4=C(C(=CC=C4)Cl)F

DOS

IR

Vibrations