Geometry & MOs

Info

ID:	444027
PubChem CID:	135261066
Reduced:	FO2N5C27H28 (1)
Stoich.:	AB2C5D27E28 (1)
Weight, g/mol:	335.067284
ΔH_f, kcal/mol:	-27.17
Dipole, Da:	1.63
IP(EA), eV:	-8.51(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[1-[(4-chloro-3-nitropyridin-2-yl)amino]ethyl]benzoate

Drug info:

PubChemData

Smile

CC1=CNC2=NC=CC(=C12)OC3=C(C=C(C=C3)CC(C(=O)N4CCN(CC4)C5=CC=CC=C5)N)F

DOS

IR

Vibrations