Geometry & MOs

Info

ID:	444052
PubChem CID:	135261175
Reduced:	FN3O3H24C25 (1)
Stoich.:	AB3C3D24E25 (1)
Weight, g/mol:	419.115107
ΔH_f, kcal/mol:	-69.29
Dipole, Da:	5.02
IP(EA), eV:	-8.65(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[1-[[4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitropyridin-2-yl]amino]ethyl]benzoate

Drug info:

PubChemData

Smile

COC(=O)C1=CC=C(C=C1)C2(CC2)NC3=NC=CC4=C3N(CCO4)CC5=CC(=CC=C5)F

DOS

IR

Vibrations