Geometry & MOs

Info

ID:	68969
PubChem CID:	46514392
Reduced:	ON5C22H27 (1)
Stoich.:	AB5C22D27 (1)
Weight, g/mol:	388.193297
ΔH_f, kcal/mol:	29.48
Dipole, Da:	3.81
IP(EA), eV:	-8.88(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(cyclohexylcarbamoylamino)propanamide

Drug info:

PubChemData

Smile

CC1=CC(=C2C(=NN(C2=N1)C)C)C(=O)NCC(C3=CC=CC=C3)N4CCCC4

DOS

IR

Vibrations