Geometry & MOs

Info

ID:	60145
PubChem CID:	26675771
Reduced:	BrSN2O5C19H19 (1)
Stoich.:	ABC2D5E19F19 (1)
Weight, g/mol:	443.03684
ΔH_f, kcal/mol:	-120.08
Dipole, Da:	3.52
IP(EA), eV:	-9.21(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[(4-bromo-5-formyl-2-methoxyphenoxy)methyl]-4-methylquinoline-3-carboxylate

Drug info:

PubChemData

Smile

COC1=C(C=C(C(=C1)Br)C=O)OCC(=O)N2CCN(CC2)C(=O)C3=CC=CS3

DOS

IR

Vibrations