Geometry & MOs

Info

ID:

228090

PubChem CID:

87563381

Reduced:

Cl2O3N4H24C26 (1)

Stoich.:

A2B3C4D24E26 (1)

Weight, g/mol:

1020.276796

ΔHf, kcal/mol:

-27.01

Dipole, Da:

5.91

IP(EA), eV:

 -8.96(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]benzamide;(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexane-1-carboxamide;N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-4-carboxamide

Drug info:

PubChemData

Smile

C#CCN1C(=O)C2=C(CCN(C2)C(=O)COC3=CC=C(C=C3)Cl)N=C1NCCC4=CC=C(C=C4)Cl

DOS

IR

Vibrations