Geometry & MOs

Info

ID:

328017

PubChem CID:

126691753

Reduced:

ClN7O14C71H100 (1)

Stoich.:

AB7C14D71E100 (1)

Weight, g/mol:

649.237526

ΔHf, kcal/mol:

-484.5

Dipole, Da:

9.88

IP(EA), eV:

 -8.31(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[6-(azetidin-1-yl)-3-[2-cyclopropyloxy-5-(3-hydroxypropyl)phenyl]pyridin-2-yl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one

Drug info:

PubChemData

Smile

C[C@@H]1CC[C@H]2C[C@H](/C(=C\C=C\C=C\[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)C3CCCCN3C(=O)C(=O)[C@@]1(O2)O)C(C)C[C@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OCC[C@@H](C5=CC=C(C=C5)Cl)NC(=O)C6(CCN(CC6)C7=NC=NC8=C7C=CN8)N

DOS

IR

Vibrations