Geometry & MOs

Info

ID:	444019
PubChem CID:	135261048
Reduced:	O2F3N4H23C24 (1)
Stoich.:	A2B3C4D23E24 (1)
Weight, g/mol:	336.062533
ΔH_f, kcal/mol:	-163.89
Dipole, Da:	3.68
IP(EA), eV:	-8.58(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[1-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethyl]benzoate

Drug info:

PubChemData

Smile

CC(C1=CC=C(C=C1)C(=O)N)NC2=NC=CC3=C2N(CCO3)CC4=CC=C(C=C4)C(F)(F)F

DOS

IR

Vibrations