Geometry & MOs

Info

ID:	225890
PubChem CID:	87235934
Reduced:	SN3O4C20H27 (1)
Stoich.:	AB3C4D20E27 (1)
Weight, g/mol:	394.180504
ΔH_f, kcal/mol:	-165.6
Dipole, Da:	1.81
IP(EA), eV:	-8.74(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[[1-(4-cyano-2-fluorophenoxy)cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile

Drug info:

PubChemData

Smile

CCC(CC)CN1C(=C(C(=O)/C(=C/2\NC3=CC=CC=C3S(N2)(O)O)/C1=O)C)C

DOS

IR

Vibrations