Geometry & MOs

Info

ID:	145520
PubChem CID:	53537061
Reduced:	SN2F3O3H15C19 (1)
Stoich.:	AB2C3D3E15F19 (1)
Weight, g/mol:	329.173942
ΔH_f, kcal/mol:	-208.52
Dipole, Da:	5.19
IP(EA), eV:	-9.01(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl]amino]benzoate

Drug info:

PubChemData

Smile

CC1=CSC2=NC(=CC(=O)N12)COC(=O)C3CC3C4=CC=CC=C4C(F)(F)F

DOS

IR

Vibrations