Geometry & MOs

Info

ID:

162076

PubChem CID:

57393529

Reduced:

ClN4O5C36H43 (1)

Stoich.:

AB4C5D36E43 (1)

Weight, g/mol:

539.206562

ΔHf, kcal/mol:

-99.97

Dipole, Da:

7.49

IP(EA), eV:

 -8.94(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-[[(1S,3R,4R)-3-(benzenesulfonylmethyl)-4-(propan-2-ylamino)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

Drug info:

PubChemData

Smile

COC1=CC=CC=C1COCCCOC2=CC=C(C=C2)N3[C@H](CNCC3=O)C(=O)N(CC4=C(C=CC(=C4)CNC5CC5)Cl)C6CC6

DOS

IR

Vibrations