Geometry & MOs

Info

ID:	322083
PubChem CID:	126668531
Reduced:	SN2O2F4H18C22 (1)
Stoich.:	AB2C2D4E18F22 (1)
Weight, g/mol:	421.061153
ΔH_f, kcal/mol:	-203.99
Dipole, Da:	6.37
IP(EA), eV:	-9.09(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[(6-chloro-2-methylsulfanyl-5-nitropyrimidin-4-yl)-[1-(4-cyanophenyl)ethyl]amino]acetate

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C(F)(F)F)C2CCOC3=C2C=CC(=C3)SNC4=NC(=CC=C4)F

DOS

IR

Vibrations