Geometry & MOs

Info

ID:	323612
PubChem CID:	126675581
Reduced:	SN3O6C31H33 (1)
Stoich.:	AB3C6D31E33 (1)
Weight, g/mol:	498.226705
ΔH_f, kcal/mol:	-157.57
Dipole, Da:	2.03
IP(EA), eV:	-9.67(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[4-[acetyl(methyl)amino]phenyl]-N-[1-[(1-cyanocyclopropyl)carbamoyl]cyclohexyl]-1-benzofuran-2-carboxamide

Drug info:

PubChemData

Smile

C1CCC(CC1)(C(=O)NC2(CC2)C#N)NC(=O)C3=CC4=C(O3)C=C(C=C4)C5=CC=C(C=C5)C6(CCS(=O)(=O)CC6)O

DOS

IR

Vibrations