Geometry & MOs

Info

ID:

146794

PubChem CID:

53751901

Reduced:

S2N6O16H34C45 (1)

Stoich.:

A2B6C16D34E45 (1)

Weight, g/mol:

359.242456

ΔHf, kcal/mol:

-415.34

Dipole, Da:

3.22

IP(EA), eV:

 -8.91(-2.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-[1-fluoro-4-(4-fluoro-4-methylcyclohexyl)cyclohexyl]ethyl]-2-methylbenzonitrile

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CCC(=O)O)NN=C2C(=CC3=C(C2=O)C=CC(=C3)NC(=O)C4=CC(=O)C=C(O4)C(=O)NC5=CC6=C(C=C5)C(=O)C(=NNC7=CC=C(C=C7)CCC(=O)O)C(=C6)S(=O)(=O)O)S(=O)(=O)O

DOS

IR

Vibrations