Geometry & MOs

Info

ID:	449597
PubChem CID:	135299972
Reduced:	ClON7H20C25 (1)
Stoich.:	ABC7D20E25 (1)
Weight, g/mol:	580.35526
ΔH_f, kcal/mol:	154.84
Dipole, Da:	7.12
IP(EA), eV:	-9.1(-1.26)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[1-(4-hex-3-yn-2-yloxyphenyl)cyclohexyl]phenyl] 2-(4-tert-butylphenoxy)-2-methylbutanoate

Drug info:

PubChemData

Smile

CC1=NN=C2N1C3=C(C=C(C=C3)C#CC4=CN(N=C4)C)C(=N[C@H]2CC(=O)N)C5=CC=C(C=C5)Cl

DOS

IR

Vibrations