Geometry & MOs

Info

ID:	174697
PubChem CID:	75806472
Reduced:	SN2O5H17C20 (1)
Stoich.:	AB2C5D17E20 (1)
Weight, g/mol:	419.127683
ΔH_f, kcal/mol:	-75.06
Dipole, Da:	13.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.074587
Charge, e:	-1

Chem-info

IUPAC name:

4-[[3-(6-ethoxy-2-methylquinolin-4-yl)sulfanyl-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)OC)N2C=C(C3=C2C(CC(=O)N3)C4=CC=CS4)C(=O)[O-]

DOS

IR

Vibrations